 Entering Gaussian System, Link 0=g16
 Input=NiComplex_B3LYPDBJ_augccpVDZr.in
 Output=NiComplex_B3LYPDBJ_augccpVDZr.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.715234D+05           6.647410D-05
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                  1.921470D-01           1.433224D-02
                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.759500D-02          -5.693429D-01
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  1.876862D+03           1.440000D-04
                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
                  4.133734D+00           3.862990D-01
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                  6.995600D-01          -5.388760D-01
                  2.516080D-01          -3.454730D-01
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                  1.461500D+00           7.546420D-01
            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  2.295942D+01           3.878103D-01
                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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            P    11   1.00
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
                  2.295942D+01          -1.634750D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
            P    11   1.00
                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            P    1   1.00
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
                  0.7079710              0.7863790
                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
                 16.6827000              0.0123920
                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
                 29.2935000              0.0112420
                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
                  4.4181900             -0.1604130
                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
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            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/Gau-16338.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     16374.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                 6-Sep-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=64GB
 %chk=NiComplex_B3LYPDBJ_augccpVDZr
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=(UltraFineGrid) SCF=(N
 oSymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Mon Sep  6 11:32:15 2021, MaxMem=  8589934592 cpu:               3.9 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "NiComplex_B3LYPDBJ_augccpVDZr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  Ni                                               -0.000000000000     -0.000000000000      0.652500000000
  N                                                -0.082892000000      1.531465000000      1.779512000000
  N                                                 0.035135000000      1.258858000000     -0.736700000000
  N                                                -0.035135000000     -1.258858000000     -0.736700000000
  N                                                 0.082892000000     -1.531465000000      1.779512000000
  C                                                -0.174405000000      1.886424000000      3.066827000000
  H                                                -0.190593000000      1.149673000000      3.853964000000
  C                                                -0.246672000000      3.286447000000      3.185987000000
  H                                                -0.325652000000      3.840549000000      4.106914000000
  C                                                -0.197796000000      3.805625000000      1.891409000000
  H                                                -0.229262000000      4.843857000000      1.601943000000
  C                                                -0.097056000000      2.701930000000      1.030922000000
  C                                                -0.000000000000      2.502585000000     -0.361601000000
  H                                                 0.056610000000      3.325630000000     -1.068678000000
  C                                                 0.316614000000      0.700637000000     -2.048574000000
  H                                                 1.404478000000      0.553540000000     -2.107013000000
  C                                                -0.124490000000      1.490760000000     -3.271684000000
  H                                                 0.338173000000      2.479802000000     -3.282004000000
  H                                                -1.208016000000      1.640740000000     -3.234017000000
  C                                                 0.267203000000      0.718040000000     -4.538312000000
  H                                                 1.359244000000      0.694817000000     -4.613383000000
  H                                                -0.093288000000      1.247887000000     -5.422265000000
  C                                                -0.267203000000     -0.718040000000     -4.538312000000
  H                                                 0.093288000000     -1.247887000000     -5.422265000000
  H                                                -1.359244000000     -0.694817000000     -4.613383000000
  C                                                 0.124490000000     -1.490760000000     -3.271684000000
  H                                                 1.208016000000     -1.640740000000     -3.234017000000
  H                                                -0.338173000000     -2.479802000000     -3.282004000000
  C                                                -0.316614000000     -0.700637000000     -2.048574000000
  H                                                -1.404478000000     -0.553540000000     -2.107013000000
  C                                                -0.000000000000     -2.502585000000     -0.361601000000
  H                                                -0.056610000000     -3.325630000000     -1.068678000000
  C                                                 0.097056000000     -2.701930000000      1.030922000000
  C                                                 0.197796000000     -3.805625000000      1.891409000000
  H                                                 0.229262000000     -4.843857000000      1.601943000000
  C                                                 0.246672000000     -3.286447000000      3.185987000000
  H                                                 0.325652000000     -3.840549000000      4.106914000000
  C                                                 0.174405000000     -1.886424000000      3.066827000000
  H                                                 0.190593000000     -1.149673000000      3.853964000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     39 NQM=       39 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          58          14          14          14          14          12           1          12           1          12
 AtmWgt=  57.9353471  14.0030740  14.0030740  14.0030740  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000
 NucSpn=           0           2           2           2           2           0           1           0           1           0
 AtZEff=  25.4800000   4.5500000   4.5500000   4.5500000   4.5500000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000
 NQMom=    0.0000000   2.0440000   2.0440000   2.0440000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.4037610   0.4037610   0.4037610   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=  28.0000000   7.0000000   7.0000000   7.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          12           1          12           1          12           1           1          12
 AtmWgt=   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000
 NucSpn=           1           0           0           1           0           1           0           1           1           0
 AtZEff=   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12           1           1          12           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           0           1           1           0           1           1           0           1
 AtZEff=   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39
 IAtWgt=          12           1          12          12           1          12           1          12           1
 AtmWgt=  12.0000000   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250
 NucSpn=           0           1           0           0           1           0           1           0           1
 AtZEff=   3.6000000   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460
 AtZNuc=   6.0000000   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Mon Sep  6 11:32:16 2021, MaxMem=  8589934592 cpu:               2.6 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0       -0.000000   -0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0       -0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Ni   0.000000
     2  N    1.903264   0.000000
     3  N    1.875056   2.533687   0.000000
     4  N    1.875056   3.757593   2.518696   0.000000
     5  N    1.903264   3.067413   3.757593   2.533687   0.000000
     6  C    3.068874   1.338488   3.860643   4.937511   3.661331
     7  H    3.406970   2.112041   4.597507   5.186462   3.400977
     8  C    4.156938   2.254985   4.424704   6.007663   5.029817
     9  H    5.175794   3.287492   5.500536   7.039101   5.868751
    10  C    4.007094   2.279809   3.667047   5.708100   5.345637
    11  H    4.941351   3.320376   4.288517   6.538354   6.385429
    12  C    2.730027   1.389452   2.285699   4.337760   4.302836
    13  C    2.700247   2.352511   1.299535   3.780263   4.567800
    14  H    3.745060   3.369076   2.093375   4.597408   5.630653
    15  C    2.808369   3.937527   1.453222   2.384190   4.437471
    16  H    3.145453   4.274773   2.061633   2.689801   4.604228
    17  C    4.199653   5.051531   2.550569   3.740926   5.889943
    18  H    4.663057   5.166777   2.839209   4.538228   6.463310
    19  H    4.388205   5.139389   2.815644   4.002488   6.071639
    20  C    5.247048   6.379587   3.846894   4.295554   6.708885
    21  H    5.482685   6.606727   4.135224   4.559584   6.888724
    22  H    6.202314   7.207365   4.687337   5.314289   7.721491
    23  C    5.247048   6.708885   4.295554   3.846894   6.379587
    24  H    6.202314   7.721491   5.314289   4.687337   7.207365
    25  H    5.482685   6.888724   4.559584   4.135224   6.606727
    26  C    4.199653   5.889943   3.740926   2.550569   5.051531
    27  H    4.388205   6.071639   4.002488   2.815644   5.139389
    28  H    4.663057   6.463310   4.538228   2.839209   5.166777
    29  C    2.808369   4.437471   2.384190   1.453222   3.937527
    30  H    3.145453   4.604228   2.689801   2.061633   4.274773
    31  C    2.700247   4.567800   3.780263   1.299535   2.352511
    32  H    3.745060   5.630653   4.597408   2.093375   3.369076
    33  C    2.730027   4.302836   4.337760   2.285699   1.389452
    34  C    4.007094   5.345637   5.708100   3.667047   2.279809
    35  H    4.941351   6.385429   6.538354   4.288517   3.320376
    36  C    4.156938   5.029817   6.007663   4.424704   2.254985
    37  H    5.175794   5.868751   7.039101   5.500536   3.287492
    38  C    3.068874   3.661331   4.937511   3.860643   1.338488
    39  H    3.406970   3.400977   5.186462   4.597507   2.112041
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.078262   0.000000
     8  C    1.406942   2.239451   0.000000
     9  H    2.218842   2.706111   1.077670   0.000000
    10  C    2.250664   3.302386   1.395660   2.219466   0.000000
    11  H    3.300804   4.326672   2.221491   2.700148   1.078289
    12  C    2.194525   3.223014   2.237934   3.287923   1.403114
    13  C    3.487720   4.431443   3.641520   4.675877   2.610190
    14  H    4.384870   5.387792   4.265641   5.215172   3.009524
    15  C    5.273947   5.941283   5.865521   6.939855   5.042721
    16  H    5.571182   6.199425   6.181499   7.239521   5.397288
    17  C    6.351044   7.134113   6.703800   7.746334   5.658755
    18  H    6.397069   7.278109   6.544282   7.542440   5.367427
    19  H    6.389785   7.177449   6.696938   7.714078   5.654844
    20  C    7.707028   8.415829   8.156321   9.210943   7.147777
    21  H    7.921971   8.620026   8.374108   9.422212   7.376572
    22  H    8.513459   9.277259   8.847670   9.878317   7.748727
    23  C    8.039278   8.597937   8.700640   9.773642   7.861913
    24  H    9.053190   9.585265   9.735387  10.810779   8.894523
    25  H    8.188545   8.744361   8.827143   9.883392   7.994702
    26  C    7.188284   7.605657   8.041205   9.114230   7.403586
    27  H    7.352048   7.744804   8.222514   9.289022   7.609809
    28  H    7.707036   8.007303   8.665616   9.723328   8.141898
    29  C    5.734146   6.187042   6.580453   7.649345   5.986984
    30  H    5.851079   6.317254   6.640923   7.686662   6.037034
    31  C    5.572067   5.580887   6.794050   7.765889   6.701395
    32  H    6.654456   6.654224   7.864977   8.843826   7.722490
    33  C    5.027086   4.784052   6.373626   7.241853   6.570818
    34  C    5.824050   5.343917   7.222947   7.977872   7.621523
    35  H    6.899675   6.416407   8.296840   9.055480   8.664855
    36  C    5.191349   4.507389   6.591383   7.209004   7.222947
    37  H    5.842094   5.023227   7.209004   7.708662   7.977872
    38  C    3.788938   3.157640   5.191349   5.842094   5.824050
    39  H    3.157640   2.330728   4.507389   5.023227   5.343917
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.220674   0.000000
    13  C    3.064249   1.410063   0.000000
    14  H    3.085280   2.195663   1.086538   0.000000
    15  C    5.548921   3.695889   2.488602   2.813963   0.000000
    16  H    5.901888   4.088621   2.969478   3.252594   1.099318
    17  C    5.916627   4.469911   3.083484   2.872765   1.521468
    18  H    5.455610   4.340518   2.940006   2.386109   2.165004
    19  H    5.882553   4.533218   3.233087   3.021064   2.147921
    20  C    7.414282   5.923248   4.549826   4.345369   2.490289
    21  H    7.639906   6.165022   4.815934   4.602496   2.768638
    22  H    7.892337   6.614974   5.214719   4.826303   3.442280
    23  C    8.284858   6.537699   5.280979   5.338022   2.924428
    24  H    9.303380   7.568415   6.299608   6.314438   3.902360
    25  H    8.401431   6.707398   5.490772   5.543787   3.366606
    26  C    8.000297   6.011668   4.942761   5.296740   2.516969
    27  H    8.215977   6.225086   5.184324   5.538886   2.771627
    28  H    8.803453   6.746096   5.785092   6.225569   3.473512
    29  C    6.638924   4.594449   3.634110   4.160567   1.537708
    30  H    6.653524   4.706811   3.789317   4.273275   2.130383
    31  C    7.607777   5.388461   5.005170   5.871222   3.634110
    32  H    8.596659   6.382902   5.871222   6.652224   4.160567
    33  C    7.574394   5.407345   5.388461   6.382902   4.594449
    34  C    8.664855   6.570818   6.701395   7.722490   5.986984
    35  H    9.698559   7.574394   7.607777   8.596659   6.638924
    36  C    8.296840   6.373626   6.794050   7.864977   6.580453
    37  H    9.055480   7.241853   7.765889   8.843826   7.649345
    38  C    6.899675   5.027086   5.572067   6.654456   5.734146
    39  H    6.416407   4.784052   5.580887   6.654224   6.187042
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.138360   0.000000
    18  H    2.495615   1.091956   0.000000
    19  H    3.045861   1.094505   1.759838   0.000000
    20  C    2.689176   1.534557   2.164983   2.174588   0.000000
    21  H    2.510756   2.152939   2.449761   3.064024   1.094865
    22  H    3.703555   2.164477   2.506889   2.487043   1.091817
    23  C    3.212888   2.550198   3.488694   2.854848   1.532291
    24  H    3.994403   3.488927   4.305386   3.850453   2.162519
    25  H    3.934266   2.846317   3.838229   2.716679   2.155720
    26  C    2.678431   2.991898   3.976321   3.403422   2.550198
    27  H    2.474591   3.403422   4.211626   4.074963   2.854848
    28  H    3.690339   3.976321   5.005509   4.211626   3.488694
    29  C    2.130383   2.516969   3.473512   2.771627   2.924428
    30  H    3.019248   2.678431   3.690339   2.474591   3.212888
    31  C    3.789317   4.942761   5.785092   5.184324   5.280979
    32  H    4.273275   5.296740   6.225569   5.538886   5.338022
    33  C    4.706811   6.011668   6.746096   6.225086   6.537699
    34  C    6.037034   7.403586   8.141898   7.609809   7.861913
    35  H    6.653524   8.000297   8.803453   8.215977   8.284858
    36  C    6.640923   8.041205   8.665616   8.222514   8.700640
    37  H    7.686662   9.114230   9.723328   9.289022   9.773642
    38  C    5.851079   7.188284   7.707036   7.352048   8.039278
    39  H    6.317254   7.605657   8.007303   7.744804   8.597937
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.752149   0.000000
    23  C    2.155720   2.162519   0.000000
    24  H    2.455816   2.502738   1.091817   0.000000
    25  H    3.053074   2.455816   1.094865   1.752149   0.000000
    26  C    2.846317   3.488927   1.534557   2.164477   2.152939
    27  H    2.716679   3.850453   2.174588   2.487043   3.064024
    28  H    3.838229   4.305386   2.164983   2.506889   2.449761
    29  C    3.366606   3.902360   2.490289   3.442280   2.768638
    30  H    3.934266   3.994403   2.689176   3.703555   2.510756
    31  C    5.490772   6.299608   4.549826   5.214719   4.815934
    32  H    5.543787   6.314438   4.345369   4.826303   4.602496
    33  C    6.707398   7.568415   5.923248   6.614974   6.165022
    34  C    7.994702   8.894523   7.147777   7.748727   7.376572
    35  H    8.401431   9.303380   7.414282   7.892337   7.639906
    36  C    8.827143   9.735387   8.156321   8.847670   8.374108
    37  H    9.883392  10.810779   9.210943   9.878317   9.422212
    38  C    8.188545   9.053190   7.707028   8.513459   7.921971
    39  H    8.744361   9.585265   8.415829   9.277259   8.620026
                   26         27         28         29         30
    26  C    0.000000
    27  H    1.094505   0.000000
    28  H    1.091956   1.759838   0.000000
    29  C    1.521468   2.147921   2.165004   0.000000
    30  H    2.138360   3.045861   2.495615   1.099318   0.000000
    31  C    3.083484   3.233087   2.940006   2.488602   2.969478
    32  H    2.872765   3.021064   2.386109   2.813963   3.252594
    33  C    4.469911   4.533218   4.340518   3.695889   4.088621
    34  C    5.658755   5.654844   5.367427   5.042721   5.397288
    35  H    5.916627   5.882553   5.455610   5.548921   5.901888
    36  C    6.703800   6.696938   6.544282   5.865521   6.181499
    37  H    7.746334   7.714078   7.542440   6.939855   7.239521
    38  C    6.351044   6.389785   6.397069   5.273947   5.571182
    39  H    7.134113   7.177449   7.278109   5.941283   6.199425
                   31         32         33         34         35
    31  C    0.000000
    32  H    1.086538   0.000000
    33  C    1.410063   2.195663   0.000000
    34  C    2.610190   3.009524   1.403114   0.000000
    35  H    3.064249   3.085280   2.220674   1.078289   0.000000
    36  C    3.641520   4.265641   2.237934   1.395660   2.221491
    37  H    4.675877   5.215172   3.287923   2.219466   2.700148
    38  C    3.487720   4.384870   2.194525   2.250664   3.300804
    39  H    4.431443   5.387792   3.223014   3.302386   4.326672
                   36         37         38         39
    36  C    0.000000
    37  H    1.077670   0.000000
    38  C    1.406942   2.218842   0.000000
    39  H    2.239451   2.706111   1.078262   0.000000
 Stoichiometry    C16H18N4Ni
 Framework group  C2[C2(Ni),X(C16H18N4)]
 Deg. of freedom    56
 Full point group                 C2      NOp   2
 RotChk:  IX=0 Diff= 1.11D-15
 Largest Abelian subgroup         C2      NOp   2
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0        0.000000    0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0        0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.3745811           0.2799131           0.1619734
 Leave Link  202 at Mon Sep  6 11:32:17 2021, MaxMem=  8589934592 cpu:               0.2 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       7      9     11     14     16     18     19     21     22     24
 Centers:      25     27     28     30     32     35     37     39
 S 4 1.00
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 S 1 1.00
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 S 1 1.00
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 P 1 1.00
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 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      8     10     12     13     15     17     20     23     26
 Centers:      29     31     33     34     36     38
 S 9 1.00
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 P 1 1.00
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 P 1 1.00
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 D 1 1.00
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 D 1 1.00
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 ****
 Centers:       2      3      4      5
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 S 1 1.00
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 S 1 1.00
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 P 4 1.00
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 P 1 1.00
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 P 1 1.00
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 D 1 1.00
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 D 1 1.00
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 ****
 Centers:       1
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 S 20 1.00
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 P 16 1.00
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     Exponent=  8.5133600000D-01 Coefficients= -7.2795000000D-02
     Exponent=  3.2481400000D-01 Coefficients=  1.9564000000D-01
     Exponent=  1.1952200000D-01 Coefficients=  5.6709900000D-01
     Exponent=  4.2366000000D-02 Coefficients=  3.9527000000D-01
 P 16 1.00
     Exponent=  2.1027920000D+04 Coefficients=  6.0000000000D-06
     Exponent=  4.9775600000D+03 Coefficients=  5.3000000000D-05
     Exponent=  1.6167400000D+03 Coefficients=  3.0500000000D-04
     Exponent=  6.1867180000D+02 Coefficients=  1.3640000000D-03
     Exponent=  2.6251830000D+02 Coefficients=  4.8760000000D-03
     Exponent=  1.1969070000D+02 Coefficients=  1.4503000000D-02
     Exponent=  5.7465850000D+01 Coefficients=  3.3296000000D-02
     Exponent=  2.8528290000D+01 Coefficients=  5.7482000000D-02
     Exponent=  1.4521480000D+01 Coefficients=  5.8702000000D-02
     Exponent=  7.4538500000D+00 Coefficients= -1.9904000000D-02
     Exponent=  3.7235530000D+00 Coefficients= -1.9469500000D-01
     Exponent=  1.8098130000D+00 Coefficients= -2.3961300000D-01
     Exponent=  8.5133600000D-01 Coefficients= -2.2320000000D-03
     Exponent=  3.2481400000D-01 Coefficients=  5.2143500000D-01
     Exponent=  1.1952200000D-01 Coefficients=  5.4554000000D-01
     Exponent=  4.2366000000D-02 Coefficients=  4.3622000000D-02
 P 1 1.00
     Exponent=  4.2366000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.5020000000D-02 Coefficients=  1.0000000000D+00
 D 8 1.00
     Exponent=  1.4025270000D+02 Coefficients=  3.3760000000D-03
     Exponent=  4.1726100000D+01 Coefficients=  2.5141000000D-02
     Exponent=  1.5398100000D+01 Coefficients=  9.7746000000D-02
     Exponent=  6.2771000000D+00 Coefficients=  2.3470900000D-01
     Exponent=  2.6185000000D+00 Coefficients=  3.4694500000D-01
     Exponent=  1.0526000000D+00 Coefficients=  3.5106800000D-01
     Exponent=  3.9160000000D-01 Coefficients=  2.5025500000D-01
     Exponent=  1.2620000000D-01 Coefficients=  1.0008200000D-01
 D 8 1.00
     Exponent=  1.4025270000D+02 Coefficients= -3.4950000000D-03
     Exponent=  4.1726100000D+01 Coefficients= -2.6015000000D-02
     Exponent=  1.5398100000D+01 Coefficients= -1.0387600000D-01
     Exponent=  6.2771000000D+00 Coefficients= -2.5207000000D-01
     Exponent=  2.6185000000D+00 Coefficients= -2.9458000000D-01
     Exponent=  1.0526000000D+00 Coefficients=  1.1520000000D-03
     Exponent=  3.9160000000D-01 Coefficients=  4.3858900000D-01
     Exponent=  1.2620000000D-01 Coefficients=  5.4362600000D-01
 D 1 1.00
     Exponent=  1.2620000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.0670000000D-02 Coefficients=  1.0000000000D+00
 F 2 1.00
     Exponent=  4.3455000000D+00 Coefficients=  4.1742900000D-01
     Exponent=  1.0680000000D+00 Coefficients=  7.7148300000D-01
 F 1 1.00
     Exponent=  4.0830000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  126 primitive shells out of 893 were deleted.
 There are   368 symmetry adapted cartesian basis functions of A   symmetry.
 There are   363 symmetry adapted cartesian basis functions of B   symmetry.
 There are   342 symmetry adapted basis functions of A   symmetry.
 There are   339 symmetry adapted basis functions of B   symmetry.
   681 basis functions,  1464 primitive gaussians,   731 cartesian basis functions
    85 alpha electrons       85 beta electrons
       nuclear repulsion energy      2160.8498980136 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   39 NActive=   39 NUniq=   20 SFac= 3.80D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0911534976 Hartrees.
 Nuclear repulsion after empirical dispersion term =     2160.7587445159 Hartrees.
 Leave Link  301 at Mon Sep  6 11:32:19 2021, MaxMem=  8589934592 cpu:              17.8 elap:               2.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   681 RedAO= T EigKep=  1.14D-06  NBF=   342   339
 NBsUse=   681 1.00D-06 EigRej= -1.00D+00 NBFU=   342   339
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   731   731   731   731   731 MxSgAt=    39 MxSgA2=    39.
 Leave Link  302 at Mon Sep  6 11:32:21 2021, MaxMem=  8589934592 cpu:              16.0 elap:               2.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Mon Sep  6 11:32:22 2021, MaxMem=  8589934592 cpu:               3.1 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "NiComplex_B3LYPDBJ_augccpVDZr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A)
                 (B)
       Virtual   (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A)
                 (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A)
                 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A)
                 (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A)
                 (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
                 (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A)
                 (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
                 (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A)
                 (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A)
                 (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B)
                 (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B)
                 (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
                 (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
                 (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B)
                 (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A)
                 (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B)
                 (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B)
                 (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A)
                 (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B)
                 (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A)
                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B)
                 (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B)
                 (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A)
                 (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B)
                 (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B)
                 (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (A) (B) (B) (B) (B) (B)
 The electronic state of the initial guess is 1-A.
 Leave Link  401 at Mon Sep  6 11:32:26 2021, MaxMem=  8589934592 cpu:              32.7 elap:               4.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  8589934592 LenX=  8588851584 LenY=  8588316492
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 980000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 E= -2348.20693933023    
 DIIS: error= 4.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2348.20693933023     IErMin= 1 ErrMin= 4.17D-03
 ErrMax= 4.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-02 BMatP= 1.71D-02
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.137 Goal=   None    Shift=    0.000
 GapD=    0.137 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.99D-02 MaxDP=9.16D+00              OVMax= 1.85D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.89D-02    CP:  2.27D+00
 E= -2348.21386293578     Delta-E=       -0.006923605548 Rises=F Damp=F
 DIIS: error= 3.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2348.21386293578     IErMin= 2 ErrMin= 3.22D-03
 ErrMax= 3.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-03 BMatP= 1.71D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
 Coeff-Com:  0.334D+00 0.666D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.323D+00 0.677D+00
 Gap=     0.131 Goal=   None    Shift=    0.000
 RMSDP=1.53D-03 MaxDP=4.43D-01 DE=-6.92D-03 OVMax= 3.52D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  2.29D+00  1.02D+00
 E= -2348.19830860759     Delta-E=        0.015554328186 Rises=F Damp=F
 DIIS: error= 1.04D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2348.21386293578     IErMin= 2 ErrMin= 3.22D-03
 ErrMax= 1.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-02 BMatP= 7.21D-03
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.780D+00 0.220D+00
 Coeff:      0.000D+00 0.780D+00 0.220D+00
 Gap=     0.136 Goal=   None    Shift=    0.000
 RMSDP=7.83D-04 MaxDP=1.45D-01 DE= 1.56D-02 OVMax= 1.77D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.94D-04    CP:  2.30D+00  1.03D+00  5.43D-01
 E= -2348.21486472160     Delta-E=       -0.016556114010 Rises=F Damp=F
 DIIS: error= 2.55D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2348.21486472160     IErMin= 4 ErrMin= 2.55D-03
 ErrMax= 2.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 7.21D-03
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
 Coeff-Com: -0.316D-02 0.464D+00 0.295D-01 0.510D+00
 Coeff-En:   0.000D+00 0.423D+00 0.000D+00 0.577D+00
 Coeff:     -0.308D-02 0.462D+00 0.288D-01 0.512D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=3.20D-04 MaxDP=5.29D-02 DE=-1.66D-02 OVMax= 7.21D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.39D-04    CP:  2.30D+00  1.03D+00  3.13D-01  1.09D+00
 E= -2348.21642982373     Delta-E=       -0.001565102128 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2348.21642982373     IErMin= 5 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 4.26D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com: -0.313D-02 0.231D+00-0.151D-01 0.371D+00 0.416D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.313D-02 0.230D+00-0.150D-01 0.371D+00 0.417D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=6.20D-03 DE=-1.57D-03 OVMax= 2.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.67D-05    CP:  2.30D+00  1.03D+00  3.25D-01  1.09D+00  1.04D+00
 E= -2348.21646636356     Delta-E=       -0.000036539831 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2348.21646636356     IErMin= 6 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 4.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.854D-01-0.163D-01 0.173D+00 0.239D+00 0.521D+00
 Coeff:     -0.139D-02 0.854D-01-0.163D-01 0.173D+00 0.239D+00 0.521D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=4.62D-03 DE=-3.65D-05 OVMax= 6.88D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  2.30D+00  1.03D+00  3.26D-01  1.09D+00  1.00D+00
                    CP:  7.91D-01
 E= -2348.21646750877     Delta-E=       -0.000001145202 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2348.21646750877     IErMin= 7 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-03 0.208D-01-0.117D-01 0.636D-01 0.998D-01 0.398D+00
 Coeff-Com:  0.430D+00
 Coeff:     -0.444D-03 0.208D-01-0.117D-01 0.636D-01 0.998D-01 0.398D+00
 Coeff:      0.430D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=7.22D-06 MaxDP=1.44D-03 DE=-1.15D-06 OVMax= 2.90D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.78D-06    CP:  2.30D+00  1.03D+00  3.25D-01  1.10D+00  1.00D+00
                    CP:  8.15D-01  8.54D-01
 E= -2348.21646827105     Delta-E=       -0.000000762280 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2348.21646827105     IErMin= 8 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 9.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.201D-02-0.475D-02 0.145D-01 0.231D-01 0.142D+00
 Coeff-Com:  0.201D+00 0.622D+00
 Coeff:     -0.105D-03 0.201D-02-0.475D-02 0.145D-01 0.231D-01 0.142D+00
 Coeff:      0.201D+00 0.622D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=4.33D-04 DE=-7.62D-07 OVMax= 6.24D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.00D+00
                    CP:  8.13D-01  8.36D-01  7.85D-01
 E= -2348.21646830907     Delta-E=       -0.000000038024 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2348.21646830907     IErMin= 9 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 6.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-05-0.116D-02-0.819D-03-0.204D-03 0.104D-02 0.232D-01
 Coeff-Com:  0.422D-01 0.282D+00 0.654D+00
 Coeff:     -0.555D-05-0.116D-02-0.819D-03-0.204D-03 0.104D-02 0.232D-01
 Coeff:      0.422D-01 0.282D+00 0.654D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=6.50D-07 MaxDP=4.95D-05 DE=-3.80D-08 OVMax= 1.60D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.77D-07    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.01D+00
                    CP:  8.11D-01  8.46D-01  8.17D-01  9.91D-01
 E= -2348.21646831148     Delta-E=       -0.000000002407 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2348.21646831148     IErMin=10 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-05-0.749D-03 0.144D-04-0.131D-02-0.113D-02 0.407D-03
 Coeff-Com:  0.327D-02 0.905D-01 0.352D+00 0.557D+00
 Coeff:      0.737D-05-0.749D-03 0.144D-04-0.131D-02-0.113D-02 0.407D-03
 Coeff:      0.327D-02 0.905D-01 0.352D+00 0.557D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=2.68D-05 DE=-2.41D-09 OVMax= 4.44D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.01D+00
                    CP:  8.11D-01  8.47D-01  8.22D-01  1.00D+00  8.76D-01
 E= -2348.21646831153     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2348.21646831153     IErMin=11 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 3.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-05-0.253D-03 0.665D-04-0.566D-03-0.544D-03-0.122D-02
 Coeff-Com: -0.220D-02 0.194D-01 0.113D+00 0.248D+00 0.624D+00
 Coeff:      0.327D-05-0.253D-03 0.665D-04-0.566D-03-0.544D-03-0.122D-02
 Coeff:     -0.220D-02 0.194D-01 0.113D+00 0.248D+00 0.624D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=7.39D-08 MaxDP=7.69D-06 DE=-5.09D-11 OVMax= 1.69D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.56D-08    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.01D+00
                    CP:  8.11D-01  8.48D-01  8.23D-01  1.01D+00  8.88D-01
                    CP:  8.70D-01
 E= -2348.21646831210     Delta-E=       -0.000000000577 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2348.21646831210     IErMin=11 ErrMin= 1.01D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-05-0.717D-04 0.428D-04-0.208D-03-0.249D-03-0.948D-03
 Coeff-Com: -0.244D-02-0.250D-03 0.243D-01 0.791D-01 0.403D+00 0.498D+00
 Coeff:      0.137D-05-0.717D-04 0.428D-04-0.208D-03-0.249D-03-0.948D-03
 Coeff:     -0.244D-02-0.250D-03 0.243D-01 0.791D-01 0.403D+00 0.498D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=3.19D-06 DE=-5.77D-10 OVMax= 6.84D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.01D+00
                    CP:  8.11D-01  8.48D-01  8.25D-01  1.01D+00  8.93D-01
                    CP:  8.68D-01  8.68D-01
 E= -2348.21646831183     Delta-E=        0.000000000269 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2348.21646831210     IErMin=13 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-13 BMatP= 5.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-06 0.635D-05 0.629D-05-0.916D-06-0.290D-04-0.215D-03
 Coeff-Com: -0.993D-03-0.338D-02-0.769D-02-0.645D-02 0.937D-01 0.223D+00
 Coeff-Com:  0.702D+00
 Coeff:      0.150D-06 0.635D-05 0.629D-05-0.916D-06-0.290D-04-0.215D-03
 Coeff:     -0.993D-03-0.338D-02-0.769D-02-0.645D-02 0.937D-01 0.223D+00
 Coeff:      0.702D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=9.74D-09 MaxDP=1.69D-06 DE= 2.69D-10 OVMax= 2.84D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.05D-09    CP:  2.30D+00  1.03D+00  3.24D-01  1.10D+00  1.01D+00
                    CP:  8.11D-01  8.48D-01  8.25D-01  1.01D+00  8.95D-01
                    CP:  8.72D-01  8.94D-01  9.34D-01
 E= -2348.21646831226     Delta-E=       -0.000000000421 Rises=F Damp=F
 DIIS: error= 9.43D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2348.21646831226     IErMin=14 ErrMin= 9.43D-09
 ErrMax= 9.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 6.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.795D-07 0.117D-04-0.183D-05 0.233D-04 0.128D-04-0.259D-04
 Coeff-Com: -0.301D-03-0.182D-02-0.730D-02-0.141D-01 0.185D-02 0.595D-01
 Coeff-Com:  0.412D+00 0.550D+00
 Coeff:     -0.795D-07 0.117D-04-0.183D-05 0.233D-04 0.128D-04-0.259D-04
 Coeff:     -0.301D-03-0.182D-02-0.730D-02-0.141D-01 0.185D-02 0.595D-01
 Coeff:      0.412D+00 0.550D+00
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=3.88D-09 MaxDP=4.44D-07 DE=-4.21D-10 OVMax= 8.48D-08

 SCF Done:  E(RB3LYP) =  -2348.21646831     A.U. after   14 cycles
            NFock= 14  Conv=0.39D-08     -V/T= 2.0029
 KE= 2.341347278518D+03 PE=-9.874412292477D+03 EE= 3.024089801131D+03
 Leave Link  502 at Mon Sep  6 12:05:00 2021, MaxMem=  8589934592 cpu:           15625.3 elap:            1953.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   681
 NBasis=   681 NAE=    85 NBE=    85 NFC=     0 NFV=     0
 NROrb=    681 NOA=    85 NOB=    85 NVA=   596 NVB=   596

 **** Warning!!: The largest alpha MO coefficient is  0.16691898D+03

 Leave Link  801 at Mon Sep  6 12:05:01 2021, MaxMem=  8589934592 cpu:               0.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
        12169 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    8589934592 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          39
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.44D-13 8.33D-09 XBig12= 1.00D+00 6.27D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.44D-13 8.33D-09 XBig12= 1.00D+00 2.95D-01.
     11 vectors produced by pass  2 Test12= 8.44D-13 8.33D-09 XBig12= 1.00D+00 2.90D-01.
     11 vectors produced by pass  3 Test12= 8.44D-13 8.33D-09 XBig12= 5.97D-01 1.25D-01.
     11 vectors produced by pass  4 Test12= 8.44D-13 8.33D-09 XBig12= 2.06D-01 7.08D-02.
     11 vectors produced by pass  5 Test12= 8.44D-13 8.33D-09 XBig12= 3.88D-02 4.18D-02.
     11 vectors produced by pass  6 Test12= 8.44D-13 8.33D-09 XBig12= 6.58D-03 1.43D-02.
     11 vectors produced by pass  7 Test12= 8.44D-13 8.33D-09 XBig12= 5.10D-04 3.16D-03.
     11 vectors produced by pass  8 Test12= 8.44D-13 8.33D-09 XBig12= 2.66D-05 1.14D-03.
     11 vectors produced by pass  9 Test12= 8.44D-13 8.33D-09 XBig12= 1.50D-06 3.12D-04.
     11 vectors produced by pass 10 Test12= 8.44D-13 8.33D-09 XBig12= 6.25D-08 5.78D-05.
     11 vectors produced by pass 11 Test12= 8.44D-13 8.33D-09 XBig12= 1.93D-09 9.33D-06.
     10 vectors produced by pass 12 Test12= 8.44D-13 8.33D-09 XBig12= 7.84D-11 1.78D-06.
      7 vectors produced by pass 13 Test12= 8.44D-13 8.33D-09 XBig12= 3.70D-12 2.93D-07.
      3 vectors produced by pass 14 Test12= 8.44D-13 8.33D-09 XBig12= 3.07D-13 5.24D-08.
      2 vectors produced by pass 15 Test12= 8.44D-13 8.33D-09 XBig12= 1.32D-13 2.47D-08.
      2 vectors produced by pass 16 Test12= 8.44D-13 8.33D-09 XBig12= 3.38D-14 1.35D-08.
      1 vectors produced by pass 17 Test12= 8.44D-13 8.33D-09 XBig12= 2.40D-14 8.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-13
 Solved reduced A of dimension   157 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.151464D+03
      2 -0.123055D+02  0.377651D+03
      3  0.000000D+00  0.000000D+00  0.398724D+03
 Isotropic polarizability for W=    0.085645      309.28 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.238054D+03
      2   0.000000D+00  0.000000D+00  0.263136D+03
      3   0.000000D+00  0.000000D+00 -0.250816D+02
      4   0.000000D+00  0.000000D+00 -0.710630D+02
      5  -0.668959D+02 -0.573877D+02  0.000000D+00
      6  -0.972494D+02  0.743132D+03  0.000000D+00
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1   0.515403D+02 -0.565564D+03  0.000000D+00
      2   0.401359D+02 -0.177318D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.738395D+02
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1   0.136754D+02  0.479997D+03  0.000000D+00
      2  -0.171158D+03  0.261864D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.398617D+02
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1  -0.483203D+02  0.169962D+03  0.000000D+00
      2   0.169962D+03  0.692365D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.728542D+02
 OR G Eigenvalues:  -169.3805   -72.8542   190.2967  Iso=    17.3127
 Eigenvectors:
   (1)   0.814506  -0.580155   0.000000
   (2)  -0.000000  -0.000000   1.000000
   (3)   0.580155   0.814506   0.000000
 w=    0.085645 a.u., Optical Rotation Beta=     17.3127 au.
 Molar Mass =    325.0550 grams/mole, [Alpha] ( 5320.0 A) =     2525.99 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=  232221 ScalPx= 4.82D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  232221 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 2.90D+04
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.41D-13 2.78D-09 XBig12= 1.00D+00 4.74D-01.
     30 vectors produced by pass  1 Test12= 1.41D-13 2.78D-09 XBig12= 3.00D-01 1.51D-01.
     30 vectors produced by pass  2 Test12= 1.41D-13 2.78D-09 XBig12= 2.03D-02 3.23D-02.
     30 vectors produced by pass  3 Test12= 1.41D-13 2.78D-09 XBig12= 1.19D-03 8.63D-03.
     30 vectors produced by pass  4 Test12= 1.41D-13 2.78D-09 XBig12= 6.02D-05 1.38D-03.
     30 vectors produced by pass  5 Test12= 1.41D-13 2.78D-09 XBig12= 1.66D-06 1.98D-04.
     30 vectors produced by pass  6 Test12= 1.41D-13 2.78D-09 XBig12= 2.96D-08 3.62D-05.
     30 vectors produced by pass  7 Test12= 1.41D-13 2.78D-09 XBig12= 3.63D-10 3.91D-06.
     30 vectors produced by pass  8 Test12= 1.41D-13 2.78D-09 XBig12= 4.85D-12 3.58D-07.
      7 vectors produced by pass  9 Test12= 1.41D-13 2.78D-09 XBig12= 1.01D-13 2.45D-08.
      5 vectors produced by pass 10 Test12= 1.41D-13 2.78D-09 XBig12= 3.96D-14 1.87D-08.
      2 vectors produced by pass 11 Test12= 1.41D-13 2.78D-09 XBig12= 7.62D-15 6.19D-09.
      1 vectors produced by pass 12 Test12= 1.41D-13 2.78D-09 XBig12= 2.13D-15 3.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15
 Solved reduced A of dimension   285 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  232221 ScalPx= 5.97D+04
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  232221 ScalPx= 5.97D+04
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  232221 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 3.07D+04
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.151464D+03 -0.123055D+02  0.000000D+00
      2  -0.123055D+02  0.377651D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.398724D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.515403D+02 -0.565564D+03  0.000000D+00
      2   0.401359D+02 -0.177318D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.738395D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.238054D+03
      2   0.000000D+00  0.000000D+00  0.263136D+03
      3   0.000000D+00  0.000000D+00 -0.250816D+02
      4   0.000000D+00  0.000000D+00 -0.710630D+02
      5  -0.668959D+02 -0.573877D+02  0.000000D+00
      6  -0.972494D+02  0.743132D+03  0.000000D+00
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.241224D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00 -0.353871D-05  0.823797D+01  0.000000D+00  0.184916D-04
      3  -0.241224D+01  0.823797D+01  0.000000D+00  0.670034D+00 -0.547855D+01
                 6             7             8             9            10 
      1   0.670034D+00  0.331768D+00  0.109595D+02  0.000000D+00 -0.149788D+00
      2  -0.547855D+01  0.109595D+02  0.615923D+03  0.000000D+00 -0.115609D+02
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.432398D+01  0.617168D+00
                11            12            13            14            15 
      1  -0.115609D+02  0.617168D+00  0.839510D+00  0.632176D+01  0.125673D+01
      2  -0.117504D+02 -0.241762D+01  0.632176D+01  0.555676D+03 -0.442917D+01
      3  -0.241762D+01 -0.135444D+02  0.125673D+01 -0.442917D+01 -0.163065D+02
                16            17            18            19            20 
      1  -0.616530D+00  0.806219D+01 -0.151160D+01  0.103227D+01  0.117054D+02
      2   0.806219D+01  0.311228D+03 -0.791451D+01  0.117054D+02  0.164807D+02
      3  -0.151160D+01 -0.791451D+01  0.293372D+02 -0.214170D+01  0.326672D+01
                21            22            23            24            25 
      1  -0.214170D+01 -0.130527D+01  0.174511D+02  0.682585D+01 -0.102355D+01
      2   0.326672D+01  0.174511D+02  0.461117D+03 -0.760250D+02 -0.528558D+01
      3   0.182021D+02  0.682585D+01 -0.760250D+02 -0.684807D+02  0.397084D+01
                26            27            28            29            30 
      1  -0.528558D+01  0.397084D+01 -0.103227D+01 -0.117054D+02 -0.214170D+01
      2  -0.748099D+03 -0.156218D+01 -0.117054D+02 -0.164807D+02  0.326672D+01
      3  -0.156218D+01 -0.321083D+02 -0.214170D+01  0.326672D+01 -0.182021D+02
                31            32            33            34            35 
      1   0.130527D+01 -0.174511D+02  0.682585D+01 -0.102355D+01 -0.528558D+01
      2  -0.174511D+02 -0.461117D+03 -0.760250D+02 -0.528558D+01 -0.748099D+03
      3   0.682585D+01 -0.760250D+02  0.684807D+02 -0.397084D+01  0.156218D+01
                36            37            38            39            40 
      1  -0.397084D+01  0.149788D+00  0.115609D+02  0.617167D+00 -0.839510D+00
      2   0.156218D+01  0.115609D+02  0.117504D+02 -0.241762D+01 -0.632176D+01
      3  -0.321083D+02  0.617167D+00 -0.241762D+01  0.135444D+02  0.125673D+01
                41            42            43            44            45 
      1  -0.632176D+01  0.125673D+01 -0.616530D+00  0.806219D+01  0.151160D+01
      2  -0.555676D+03 -0.442917D+01  0.806219D+01  0.311228D+03  0.791451D+01
      3  -0.442917D+01  0.163065D+02  0.151160D+01  0.791451D+01  0.293372D+02
                46            47            48            49            50 
      1  -0.114934D+01  0.496644D+01  0.819228D+01 -0.428732D+01 -0.932382D+00
      2   0.496644D+01 -0.358375D+02  0.450365D-01 -0.932382D+00  0.176005D+03
      3   0.819228D+01  0.450365D-01  0.560609D+01  0.283360D+01 -0.724505D+01
                51            52            53            54            55 
      1   0.283360D+01  0.111457D+01 -0.408414D+01  0.139100D+01  0.200905D+00
      2  -0.724505D+01 -0.408414D+01  0.476658D+02  0.600730D+01 -0.216873D+01
      3  -0.373589D+02  0.139100D+01  0.600730D+01 -0.596276D+01 -0.996010D+00
                56            57            58            59            60 
      1  -0.216873D+01 -0.996010D+00 -0.344704D-02 -0.304902D+00  0.241940D+00
      2   0.752128D+01  0.209246D+00 -0.304902D+00 -0.391197D+01  0.121357D+01
      3   0.209246D+00 -0.186975D+01  0.241940D+00  0.121357D+01 -0.231008D+01
                61            62            63            64            65 
      1   0.572936D+00 -0.586437D-01 -0.558284D+00 -0.171941D+01  0.661212D+01
      2  -0.586437D-01  0.865816D+01 -0.401944D+00  0.661212D+01 -0.122659D+02
      3  -0.558284D+00 -0.401944D+00  0.751159D+01  0.700232D+01 -0.257627D-01
                66            67            68            69            70 
      1   0.700232D+01  0.208570D+01  0.137702D+01 -0.281017D+01  0.447523D+01
      2  -0.257627D-01  0.137702D+01 -0.395536D+02  0.187847D+02 -0.298681D+00
      3   0.117097D+01 -0.281017D+01  0.187847D+02  0.370209D+02  0.172932D+01
                71            72            73            74            75 
      1  -0.298681D+00  0.172932D+01  0.106331D+00 -0.433807D+00 -0.869765D+00
      2   0.931072D+02 -0.342132D+01 -0.433807D+00  0.201563D+01 -0.829554D+00
      3  -0.342132D+01 -0.102923D+02 -0.869765D+00 -0.829554D+00 -0.131686D+01
                76            77            78            79            80 
      1   0.269329D+00 -0.318774D+00 -0.492558D+00  0.507139D+00 -0.722642D+00
      2  -0.318774D+00  0.183087D+02  0.474593D+01 -0.722642D+00  0.103198D+02
      3  -0.492558D+00  0.474593D+01  0.486686D+01 -0.114014D+01  0.790531D+01
                81            82            83            84            85 
      1  -0.114014D+01 -0.111688D+01  0.926540D+01  0.230935D+01  0.429181D+01
      2   0.790531D+01  0.926540D+01  0.678943D+01 -0.169745D+01 -0.176116D+01
      3   0.120866D+02  0.230935D+01 -0.169745D+01 -0.255453D+01 -0.187752D+01
                86            87            88            89            90 
      1  -0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00 -0.271267D+01
      2   0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02  0.264216D+02
      3   0.226594D+02  0.218171D+02 -0.271267D+01  0.264216D+02  0.197525D+02
                91            92            93            94            95 
      1   0.124846D+00 -0.495531D+00 -0.374677D+00  0.503604D+00 -0.643326D+00
      2  -0.495531D+00 -0.545703D+01 -0.173998D+00 -0.643326D+00  0.238055D+02
      3  -0.374677D+00 -0.173998D+00  0.783489D+00  0.884434D-01 -0.244457D+00
                96            97            98            99           100 
      1   0.884434D-01 -0.664836D-01  0.782368D-01 -0.153561D+00  0.590544D+00
      2  -0.244457D+00  0.782368D-01 -0.332829D+01  0.164054D+01  0.155910D+01
      3  -0.119898D+01 -0.153561D+00  0.164054D+01  0.827627D+00 -0.228588D+01
               101           102           103           104           105 
      1   0.155910D+01 -0.228588D+01 -0.221252D+01  0.253272D+01  0.119027D+01
      2  -0.126417D+02  0.107621D+01  0.253272D+01 -0.471074D+02 -0.249523D+02
      3   0.107621D+01  0.676105D+01  0.119027D+01 -0.249523D+02  0.696037D+00
               106           107           108           109           110 
      1   0.333931D-01  0.430509D+01  0.929153D+00  0.533804D+00  0.193757D+01
      2   0.430509D+01  0.911715D+02 -0.240612D+02  0.193757D+01  0.205529D+02
      3   0.929153D+00 -0.240612D+02 -0.145594D+02 -0.384727D+01  0.160649D+01
               111           112           113           114           115 
      1  -0.384727D+01  0.116018D+01 -0.102922D+02 -0.516897D+01 -0.231038D+01
      2   0.160649D+01 -0.102922D+02  0.498026D+02  0.755298D+02 -0.186706D+01
      3   0.225985D+00 -0.516897D+01  0.755298D+02  0.708352D+02  0.119768D+01
               116           117           118           119           120 
      1  -0.186706D+01  0.119768D+01  0.788425D-01 -0.190201D+01 -0.110192D-02
      2  -0.105984D+03  0.548149D+01 -0.190201D+01  0.183223D+02 -0.695118D+00
      3   0.548149D+01 -0.428441D+01 -0.110192D-02 -0.695118D+00 -0.610128D+01
               121           122           123           124           125 
      1   0.477718D+00  0.118242D+01 -0.474715D-01 -0.195214D+00 -0.795789D+00
      2   0.118242D+01  0.554475D+02 -0.673536D+01 -0.795789D+00  0.271759D+01
      3  -0.474715D-01 -0.673536D+01  0.383102D+01 -0.121756D+00  0.805497D+01
               126           127           128           129           130 
      1  -0.121756D+00 -0.876218D+01  0.337358D+01  0.563860D+01  0.230459D+01
      2   0.805497D+01  0.337358D+01 -0.253579D+02 -0.138088D+02  0.619687D+00
      3  -0.163373D+01  0.563860D+01 -0.138088D+02 -0.169522D+02 -0.253147D+01
               131           132           133           134           135 
      1   0.619687D+00 -0.253147D+01  0.166305D+01 -0.438657D+01 -0.458803D+01
      2   0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02  0.100192D+02
      3   0.709305D+01  0.569196D+01 -0.458803D+01  0.100192D+02  0.275038D+02
               136           137           138           139           140 
      1   0.802994D+01 -0.278893D+01 -0.679470D+01 -0.738248D+00  0.122745D+01
      2  -0.278893D+01  0.100861D+02  0.745100D+01  0.122745D+01 -0.564893D+01
      3  -0.679470D+01  0.745100D+01  0.148292D+02  0.333270D+00 -0.690648D+00
               141           142           143           144           145 
      1   0.333270D+00 -0.305325D+00  0.912386D+00  0.163256D+01  0.621579D+01
      2  -0.690648D+00  0.912386D+00 -0.173233D+02 -0.230628D+01 -0.207631D+01
      3   0.192144D+01  0.163256D+01 -0.230628D+01 -0.648609D+01 -0.148302D-01
               146           147           148           149           150 
      1  -0.207631D+01 -0.148302D-01 -0.121193D+01 -0.311233D+01 -0.322792D-01
      2   0.136424D+02  0.273806D+01 -0.311233D+01 -0.257217D+02 -0.711342D+00
      3   0.273806D+01 -0.340130D+01 -0.322792D-01 -0.711342D+00  0.893612D+01
               151           152           153           154           155 
      1  -0.256817D+00  0.104542D+00 -0.933560D+00  0.614139D+00  0.175639D+01
      2   0.104542D+00 -0.176084D+02  0.321230D+01  0.175639D+01  0.213339D+01
      3  -0.933560D+00  0.321230D+01 -0.823220D+01 -0.583309D+00 -0.117925D+01
               156           157           158           159           160 
      1  -0.583309D+00  0.116530D+01  0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01  0.176480D+01  0.938141D+01 -0.275945D+01 -0.206496D+00
      3   0.232971D+01 -0.347172D+00 -0.275945D+01  0.209506D+01  0.744201D+00
               161           162           163           164           165 
      1  -0.206496D+00  0.744201D+00 -0.654690D+01  0.173411D+01 -0.150533D+01
      2   0.189443D+01  0.144545D+01  0.173411D+01 -0.222288D+01  0.649999D+00
      3   0.144545D+01  0.559631D-01 -0.150533D+01  0.649999D+00 -0.334891D+01
               166           167           168           169           170 
      1   0.786346D+00 -0.897438D+00  0.418208D+00 -0.501052D-01 -0.449080D-01
      2  -0.897438D+00  0.113647D+01 -0.519587D+00 -0.449080D-01  0.118520D+01
      3   0.418208D+00 -0.519587D+00 -0.100271D+01 -0.100022D+01  0.268903D+00
               171           172           173           174           175 
      1  -0.100022D+01 -0.713496D+01 -0.744664D+00  0.195607D+01  0.149113D+00
      2   0.268903D+00 -0.744664D+00 -0.691706D+01 -0.128247D+01  0.178128D+01
      3   0.277350D+00  0.195607D+01 -0.128247D+01  0.528998D+01 -0.600184D+00
               176           177           178           179           180 
      1   0.178128D+01 -0.600184D+00  0.603034D+00 -0.448334D+00  0.247700D+01
      2   0.984042D+01  0.162289D+01 -0.448334D+00 -0.307180D+01 -0.634857D+01
      3   0.162289D+01 -0.937334D+01  0.247700D+01 -0.634857D+01  0.305420D+01
               181           182           183           184           185 
      1   0.789048D+01  0.102800D+01 -0.309226D+01 -0.130890D+00  0.759502D+00
      2   0.102800D+01  0.225052D+01 -0.277640D+00  0.759502D+00  0.211745D+00
      3  -0.309226D+01 -0.277640D+00  0.334482D+01 -0.395079D-01 -0.719368D+00
               186           187           188           189           190 
      1  -0.395079D-01 -0.723146D+00 -0.958106D-01  0.122898D+01 -0.229032D+00
      2  -0.719368D+00 -0.958106D-01  0.415538D+00  0.925096D+00  0.900742D+00
      3   0.766287D+00  0.122898D+01  0.925096D+00 -0.109272D+01 -0.200284D+01
               191           192           193           194           195 
      1   0.900742D+00 -0.200284D+01  0.547717D+00 -0.711286D+00  0.423970D+00
      2  -0.210525D+00  0.122594D+01 -0.711286D+00  0.207751D+01 -0.387828D+01
      3   0.122594D+01 -0.443159D+01  0.423970D+00 -0.387828D+01  0.661964D+01
               196           197           198           199           200 
      1  -0.886668D+00  0.202274D+00 -0.137209D+01  0.713496D+01  0.744664D+00
      2   0.202274D+00 -0.773895D+01  0.458779D+01  0.744664D+00  0.691706D+01
      3  -0.137209D+01  0.458779D+01 -0.135930D+02  0.195607D+01 -0.128247D+01
               201           202           203           204           205 
      1   0.195607D+01 -0.149113D+00 -0.178128D+01 -0.600184D+00  0.603034D+00
      2  -0.128247D+01 -0.178128D+01 -0.984042D+01  0.162289D+01 -0.448334D+00
      3  -0.528998D+01 -0.600184D+00  0.162289D+01  0.937334D+01 -0.247700D+01
               206           207           208           209           210 
      1  -0.448334D+00 -0.247700D+01  0.229032D+00 -0.900742D+00 -0.200284D+01
      2  -0.307180D+01  0.634857D+01 -0.900742D+00  0.210525D+00  0.122594D+01
      3   0.634857D+01  0.305420D+01 -0.200284D+01  0.122594D+01  0.443159D+01
               211           212           213           214           215 
      1  -0.547717D+00  0.711286D+00  0.423970D+00 -0.886668D+00  0.202274D+00
      2   0.711286D+00 -0.207751D+01 -0.387828D+01  0.202274D+00 -0.773895D+01
      3   0.423970D+00 -0.387828D+01 -0.661964D+01  0.137209D+01 -0.458779D+01
               216           217           218           219           220 
      1   0.137209D+01 -0.789048D+01 -0.102800D+01 -0.309226D+01  0.130890D+00
      2  -0.458779D+01 -0.102800D+01 -0.225052D+01 -0.277640D+00 -0.759502D+00
      3  -0.135930D+02 -0.309226D+01 -0.277640D+00 -0.334482D+01 -0.395079D-01
               221           222           223           224           225 
      1  -0.759502D+00 -0.395079D-01 -0.723146D+00 -0.958106D-01 -0.122898D+01
      2  -0.211745D+00 -0.719368D+00 -0.958106D-01  0.415539D+00 -0.925096D+00
      3  -0.719368D+00 -0.766287D+00 -0.122898D+01 -0.925096D+00 -0.109272D+01
               226           227           228           229           230 
      1  -0.621579D+01  0.207631D+01 -0.148300D-01  0.121193D+01  0.311233D+01
      2   0.207631D+01 -0.136424D+02  0.273806D+01  0.311233D+01  0.257217D+02
      3  -0.148300D-01  0.273806D+01  0.340130D+01 -0.322791D-01 -0.711341D+00
               231           232           233           234           235 
      1  -0.322791D-01 -0.256817D+00  0.104542D+00  0.933561D+00  0.654690D+01
      2  -0.711341D+00  0.104542D+00 -0.176084D+02 -0.321230D+01 -0.173411D+01
      3  -0.893612D+01  0.933561D+00 -0.321230D+01 -0.823220D+01 -0.150533D+01
               236           237           238           239           240 
      1  -0.173411D+01 -0.150533D+01 -0.786346D+00  0.897438D+00  0.418208D+00
      2   0.222288D+01  0.649999D+00  0.897438D+00 -0.113647D+01 -0.519587D+00
      3   0.649999D+00  0.334891D+01  0.418208D+00 -0.519587D+00  0.100271D+01
               241           242           243           244           245 
      1  -0.501052D-01 -0.449081D-01  0.100022D+01 -0.614139D+00 -0.175639D+01
      2  -0.449081D-01  0.118520D+01 -0.268903D+00 -0.175639D+01 -0.213339D+01
      3   0.100022D+01 -0.268903D+00  0.277350D+00 -0.583309D+00 -0.117925D+01
               246           247           248           249           250 
      1  -0.583309D+00 -0.116530D+01 -0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01 -0.176480D+01 -0.938141D+01 -0.275945D+01 -0.206496D+00
      3  -0.232971D+01 -0.347172D+00 -0.275945D+01 -0.209506D+01 -0.744201D+00
               251           252           253           254           255 
      1  -0.206496D+00 -0.744201D+00  0.876218D+01 -0.337358D+01  0.563860D+01
      2   0.189443D+01 -0.144545D+01 -0.337358D+01  0.253579D+02 -0.138088D+02
      3  -0.144545D+01  0.559630D-01  0.563860D+01 -0.138088D+02  0.169522D+02
               256           257           258           259           260 
      1  -0.230459D+01 -0.619687D+00 -0.253148D+01  0.166305D+01 -0.438657D+01
      2  -0.619687D+00 -0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02
      3  -0.253148D+01  0.709305D+01 -0.569196D+01  0.458803D+01 -0.100192D+02
               261           262           263           264           265 
      1   0.458803D+01 -0.802994D+01  0.278893D+01 -0.679470D+01  0.738248D+00
      2  -0.100192D+02  0.278893D+01 -0.100861D+02  0.745100D+01 -0.122745D+01
      3   0.275038D+02 -0.679470D+01  0.745100D+01 -0.148292D+02  0.333270D+00
               266           267           268           269           270 
      1  -0.122745D+01  0.333270D+00 -0.305325D+00  0.912386D+00 -0.163256D+01
      2   0.564893D+01 -0.690648D+00  0.912386D+00 -0.173233D+02  0.230628D+01
      3  -0.690648D+00 -0.192144D+01 -0.163256D+01  0.230628D+01 -0.648609D+01
               271           272           273           274           275 
      1  -0.533804D+00 -0.193757D+01 -0.384727D+01 -0.116018D+01  0.102922D+02
      2  -0.193757D+01 -0.205529D+02  0.160649D+01  0.102922D+02 -0.498026D+02
      3  -0.384727D+01  0.160649D+01 -0.225986D+00 -0.516897D+01  0.755298D+02
               276           277           278           279           280 
      1  -0.516897D+01 -0.231038D+01 -0.186706D+01 -0.119768D+01 -0.788425D-01
      2   0.755298D+02 -0.186706D+01 -0.105984D+03 -0.548149D+01  0.190201D+01
      3  -0.708352D+02 -0.119768D+01 -0.548149D+01 -0.428441D+01 -0.110196D-02
               281           282           283           284           285 
      1   0.190201D+01 -0.110196D-02 -0.477718D+00 -0.118242D+01 -0.474715D-01
      2  -0.183223D+02 -0.695118D+00 -0.118242D+01 -0.554475D+02 -0.673536D+01
      3  -0.695118D+00  0.610128D+01 -0.474715D-01 -0.673536D+01 -0.383102D+01
               286           287           288           289           290 
      1  -0.195214D+00 -0.795789D+00  0.121756D+00 -0.590545D+00 -0.155910D+01
      2  -0.795789D+00  0.271759D+01 -0.805497D+01 -0.155910D+01  0.126417D+02
      3   0.121756D+00 -0.805497D+01 -0.163373D+01 -0.228588D+01  0.107621D+01
               291           292           293           294           295 
      1  -0.228588D+01  0.221252D+01 -0.253272D+01  0.119027D+01  0.333929D-01
      2   0.107621D+01 -0.253272D+01  0.471074D+02 -0.249523D+02  0.430509D+01
      3  -0.676105D+01  0.119027D+01 -0.249523D+02 -0.696037D+00 -0.929153D+00
               296           297           298           299           300 
      1   0.430509D+01 -0.929153D+00  0.111688D+01 -0.926540D+01  0.230935D+01
      2   0.911715D+02  0.240612D+02 -0.926540D+01 -0.678943D+01 -0.169745D+01
      3   0.240612D+02 -0.145594D+02  0.230935D+01 -0.169745D+01  0.255453D+01
               301           302           303           304           305 
      1  -0.429181D+01  0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00
      2   0.176116D+01 -0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02
      3  -0.187752D+01  0.226594D+02 -0.218171D+02  0.271267D+01 -0.264216D+02
               306           307           308           309           310 
      1   0.271267D+01 -0.124846D+00  0.495532D+00 -0.374677D+00 -0.503604D+00
      2  -0.264216D+02  0.495532D+00  0.545703D+01 -0.173998D+00  0.643326D+00
      3   0.197525D+02 -0.374677D+00 -0.173998D+00 -0.783489D+00  0.884434D-01
               311           312           313           314           315 
      1   0.643326D+00  0.884434D-01 -0.664836D-01  0.782368D-01  0.153561D+00
      2  -0.238055D+02 -0.244457D+00  0.782368D-01 -0.332829D+01 -0.164054D+01
      3  -0.244457D+00  0.119898D+01  0.153561D+00 -0.164054D+01  0.827627D+00
               316           317           318           319           320 
      1   0.171941D+01 -0.661212D+01  0.700232D+01 -0.208570D+01 -0.137702D+01
      2  -0.661212D+01  0.122659D+02 -0.257629D-01 -0.137702D+01  0.395536D+02
      3   0.700232D+01 -0.257629D-01 -0.117097D+01 -0.281017D+01  0.187847D+02
               321           322           323           324           325 
      1  -0.281017D+01  0.447523D+01 -0.298681D+00 -0.172932D+01 -0.106331D+00
      2   0.187847D+02 -0.298681D+00  0.931072D+02  0.342132D+01  0.433807D+00
      3  -0.370209D+02 -0.172932D+01  0.342132D+01 -0.102923D+02 -0.869765D+00
               326           327           328           329           330 
      1   0.433807D+00 -0.869765D+00 -0.269329D+00  0.318774D+00 -0.492558D+00
      2  -0.201563D+01 -0.829554D+00  0.318774D+00 -0.183087D+02  0.474593D+01
      3  -0.829554D+00  0.131686D+01 -0.492558D+00  0.474593D+01 -0.486686D+01
               331           332           333           334           335 
      1   0.507139D+00 -0.722642D+00  0.114014D+01  0.114934D+01 -0.496644D+01
      2  -0.722642D+00  0.103198D+02 -0.790531D+01 -0.496644D+01  0.358375D+02
      3   0.114014D+01 -0.790531D+01  0.120866D+02  0.819228D+01  0.450362D-01
               336           337           338           339           340 
      1   0.819228D+01  0.428732D+01  0.932382D+00  0.283360D+01  0.111457D+01
      2   0.450362D-01  0.932382D+00 -0.176005D+03 -0.724505D+01 -0.408414D+01
      3  -0.560609D+01  0.283360D+01 -0.724505D+01  0.373589D+02 -0.139100D+01
               341           342           343           344           345 
      1  -0.408414D+01 -0.139100D+01 -0.200905D+00  0.216873D+01 -0.996010D+00
      2   0.476658D+02 -0.600730D+01  0.216873D+01 -0.752128D+01  0.209246D+00
      3  -0.600730D+01 -0.596276D+01 -0.996010D+00  0.209246D+00  0.186975D+01
               346           347           348           349           350 
      1   0.344705D-02  0.304902D+00  0.241940D+00  0.572936D+00 -0.586437D-01
      2   0.304902D+00  0.391197D+01  0.121357D+01 -0.586437D-01  0.865816D+01
      3   0.241940D+00  0.121357D+01  0.231008D+01  0.558284D+00  0.401944D+00
               351 
      1   0.558284D+00
      2   0.401944D+00
      3   0.751159D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.384568D-04 -0.798155D-03 -0.297776D+02  0.196206D-03  0.394720D-03
      2   0.119140D-04  0.761287D-05 -0.134387D+03  0.228811D-04 -0.221996D-03
      3   0.321512D+01 -0.102434D+04 -0.106142D-04 -0.206023D+02 -0.105581D+03
                 6             7             8             9            10 
      1  -0.387185D+01 -0.147952D+03 -0.936590D+04 -0.150056D-02  0.121792D+03
      2  -0.641440D+02 -0.228685D+02 -0.501221D+04 -0.233274D-03  0.687346D+02
      3  -0.786562D-05  0.135229D-04  0.575396D-03 -0.135387D+04 -0.440477D+01
                11            12            13            14            15 
      1   0.527382D+03  0.704306D+02 -0.873546D+02 -0.760913D+04  0.317726D+03
      2   0.584231D+01 -0.145515D+02 -0.346269D+01 -0.393411D+04  0.117436D+03
      3   0.396060D+03  0.823334D+03 -0.101563D+02  0.465288D+03 -0.860351D+03
                16            17            18            19            20 
      1  -0.565704D+02 -0.542607D+04 -0.193383D+03 -0.172238D+03 -0.742944D+03
      2  -0.222415D+02 -0.231283D+04  0.871157D+02 -0.985056D+02  0.172991D+02
      3  -0.261672D+01  0.500542D+03 -0.113951D+04  0.235110D+02 -0.448909D+03
                21            22            23            24            25 
      1  -0.426734D+02 -0.182272D+03 -0.744258D+04  0.704046D+03  0.899261D+02
      2   0.561450D+02 -0.387546D+02 -0.420860D+04 -0.365020D+02 -0.576680D+01
      3  -0.134541D+04  0.314918D+02 -0.110731D+04 -0.116570D+04  0.431574D+01
                26            27            28            29            30 
      1   0.107313D+05  0.268134D+02  0.172237D+03  0.742944D+03 -0.426733D+02
      2   0.545019D+04 -0.297076D+02  0.985057D+02 -0.172991D+02  0.561450D+02
      3  -0.173696D+03  0.144594D+04  0.235110D+02 -0.448909D+03  0.134541D+04
                31            32            33            34            35 
      1   0.182272D+03  0.744258D+04  0.704046D+03  0.899261D+02  0.107313D+05
      2   0.387546D+02  0.420860D+04 -0.365019D+02 -0.576681D+01  0.545019D+04
      3   0.314919D+02 -0.110731D+04  0.116570D+04 -0.431573D+01  0.173696D+03
                36            37            38            39            40 
      1  -0.268134D+02 -0.121792D+03 -0.527383D+03  0.704307D+02  0.873546D+02
      2   0.297076D+02 -0.687346D+02 -0.584226D+01 -0.145515D+02  0.346268D+01
      3   0.144594D+04 -0.440478D+01  0.396060D+03 -0.823334D+03 -0.101563D+02
                41            42            43            44            45 
      1   0.760913D+04  0.317726D+03 -0.565704D+02 -0.542607D+04  0.193382D+03
      2   0.393411D+04  0.117436D+03 -0.222415D+02 -0.231283D+04 -0.871158D+02
      3   0.465288D+03  0.860351D+03  0.261671D+01 -0.500542D+03 -0.113951D+04
                46            47            48            49            50 
      1  -0.829288D+02  0.319100D+03 -0.496100D+02 -0.338633D+02 -0.170296D+04
      2  -0.258694D+02  0.354183D+03  0.159751D+02  0.316107D+02 -0.115067D+04
      3  -0.352816D+01 -0.490165D+02 -0.129152D+03  0.255679D+02 -0.546064D+03
                51            52            53            54            55 
      1   0.335813D+03  0.894589D+01  0.249835D+03  0.234123D+02  0.279964D+02
      2  -0.524699D+02  0.149581D+02 -0.110183D+03 -0.146701D+03  0.104041D+02
      3  -0.207863D+03  0.212224D+02 -0.758802D+03  0.214288D+03 -0.440982D+01
                56            57            58            59            60 
      1  -0.927506D+02  0.534512D+01  0.623850D+00  0.441518D+02  0.221516D+02
      2  -0.889055D+02 -0.151054D+01  0.219819D+01  0.252839D+02 -0.106503D+01
      3   0.592707D+01  0.859037D+02 -0.622463D+00 -0.163054D+02  0.187071D+02
                61            62            63            64            65 
      1   0.369475D+01 -0.896667D+02 -0.361725D+02 -0.442091D+02  0.148590D+03
      2  -0.352896D+01 -0.542151D+02 -0.293999D+01 -0.755898D+01  0.108589D+03
      3   0.513596D+01  0.256578D+01 -0.723073D+01  0.666178D+01 -0.291981D+02
                66            67            68            69            70 
      1  -0.629655D+01  0.140035D+02 -0.148097D+03 -0.278805D+03 -0.148110D+02
      2  -0.802899D+01 -0.173540D+02  0.200068D+03  0.928109D+02 -0.898269D+01
      3  -0.665220D+02 -0.419874D+02  0.798324D+03 -0.793851D+02  0.292725D+02
                71            72            73            74            75 
      1  -0.719125D+03  0.853846D+02  0.405517D+01 -0.244842D+02  0.926455D+01
      2  -0.598346D+03 -0.505039D+02  0.102753D+01 -0.287850D+02  0.293033D+01
      3  -0.403837D+03 -0.368632D+02 -0.837655D+00 -0.224824D+01  0.813142D+01
                76            77            78            79            80 
      1  -0.219599D+01 -0.196518D+03 -0.159329D+01  0.261730D+01 -0.744861D+02
      2  -0.228122D+01 -0.100366D+03  0.188514D+01 -0.366077D+01 -0.326324D+02
      3   0.229688D+01  0.368852D+01 -0.469781D+02  0.121736D+02 -0.109660D+02
                81            82            83            84            85 
      1  -0.323326D+02  0.752202D+01 -0.773154D+02  0.178114D+02  0.130846D+02
      2  -0.392615D+01 -0.267567D+01 -0.771249D+02  0.174948D+02 -0.657182D+01
      3  -0.116247D+02 -0.676591D+01  0.593026D+02  0.577860D+02  0.382337D+01
                86            87            88            89            90 
      1  -0.112730D+03 -0.163066D+03  0.144796D+02  0.752058D+02 -0.898061D+02
      2   0.413396D+02  0.190317D+02  0.884705D+01  0.294312D+03  0.103511D+03
      3   0.313275D+03 -0.463012D+02 -0.525860D+02  0.847624D+03  0.199884D+02
                91            92            93            94            95 
      1  -0.609413D+01  0.587942D+02 -0.654439D+00 -0.415501D+01 -0.701398D+02
      2  -0.313973D+01  0.579837D+02  0.119324D+01  0.334243D+00 -0.588537D+02
      3   0.419276D+01 -0.414789D+02 -0.571257D+02  0.688818D+01 -0.503946D+01
                96            97            98            99           100 
      1   0.137159D+02 -0.512409D-01 -0.158155D+02 -0.214643D+01 -0.232156D+01
      2   0.288300D+01 -0.162866D+01 -0.513064D+01  0.128700D+01 -0.161163D+02
      3  -0.223790D+02 -0.885509D+00  0.894309D+01 -0.733571D+01  0.133480D+02
               101           102           103           104           105 
      1   0.954612D+02 -0.308323D+01  0.518432D+01  0.335181D+03 -0.181509D+03
      2   0.168327D+03  0.882627D+02 -0.423950D+01  0.143744D+03 -0.867546D+02
      3   0.319325D+03 -0.232580D+03  0.287757D+02 -0.611673D+03 -0.878206D+02
               106           107           108           109           110 
      1  -0.271388D+02 -0.160895D+04  0.190603D+03  0.149971D+02 -0.230368D+03
      2  -0.108230D+02 -0.103915D+04 -0.275161D+02  0.324683D+01 -0.172114D+03
      3   0.103890D+02 -0.411631D+03 -0.994977D+02 -0.310097D+01 -0.669417D+02
               111           112           113           114           115 
      1  -0.187964D+02  0.927606D+02  0.206152D+03 -0.812817D+03  0.461357D+01
      2   0.203274D+02  0.276937D+02  0.412813D+03 -0.319348D+02  0.880426D+01
      3   0.907801D+02 -0.206836D+02  0.705512D+03  0.144140D+03 -0.367732D+02
               116           117           118           119           120 
      1   0.169988D+04  0.786037D+02  0.312132D+02 -0.141337D+03  0.133326D+02
      2   0.107991D+04  0.140389D+03  0.223952D+02 -0.207483D+03 -0.378135D+02
      3   0.726461D+03  0.152666D+03 -0.123886D+02  0.130124D+02  0.294441D+03
               121           122           123           124           125 
      1  -0.109579D+02 -0.675779D+03  0.816365D+01  0.665450D+01 -0.901122D+02
      2   0.330072D+01 -0.380753D+03  0.108181D+02  0.281019D+01 -0.423816D+02
      3   0.306613D+01 -0.118920D+01 -0.164110D+03 -0.599745D+01  0.434349D+00
               126           127           128           129           130 
      1  -0.396618D+02 -0.256208D+02  0.529921D+03  0.107952D+03 -0.128331D+02
      2  -0.167067D+02 -0.155752D+02  0.183907D+03  0.308778D+02  0.318336D+01
      3   0.188838D+02 -0.169345D+02  0.245877D+03  0.275571D+03  0.114123D+02
               131           132           133           134           135 
      1  -0.220054D+04 -0.625955D+02  0.402890D+02 -0.538360D+03 -0.127852D+03
      2  -0.115458D+04 -0.161951D+02  0.120439D+02 -0.365280D+03 -0.115943D+02
      3   0.140713D+02 -0.289233D+03  0.849293D+01  0.161095D+03  0.309302D+01
               136           137           138           139           140 
      1   0.279963D+02 -0.149570D+03 -0.754560D+02 -0.492528D+01  0.573274D+02
      2   0.178205D+02 -0.656270D+02 -0.561378D+01 -0.212923D+01  0.279770D+02
      3   0.408603D+01  0.350044D+02 -0.205898D+02 -0.238619D+00 -0.617245D+00
               141           142           143           144           145 
      1  -0.866333D+01 -0.861934D+01  0.189253D+03  0.389321D+02  0.780828D+01
      2   0.172103D+01 -0.458629D+01  0.793414D+02  0.880551D+01  0.227033D+02
      3  -0.456253D+02  0.258605D+01  0.509273D+02 -0.326009D+02  0.129159D+02
               146           147           148           149           150 
      1  -0.252435D+03 -0.194221D+02  0.227698D+02  0.402974D+03 -0.996614D+01
      2  -0.152069D+03  0.429676D+01 -0.320465D+01  0.181768D+03  0.122057D+02
      3  -0.117138D+02  0.846024D+01 -0.286015D+01  0.477525D+02  0.107489D+03
               151           152           153           154           155 
      1   0.302067D+01  0.278814D+03 -0.937289D+01 -0.621145D+01 -0.729398D+01
      2  -0.252617D+01  0.120465D+03 -0.812082D+01  0.168436D+01  0.618442D+01
      3   0.103873D+01  0.421019D+02  0.115334D+03  0.564470D+00  0.879006D+01
               156           157           158           159           160 
      1   0.169784D+01 -0.750503D+01 -0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777425D+00  0.451517D+01 -0.150780D+02  0.272753D+01 -0.729020D+00
      3  -0.541849D+01  0.481549D+01  0.495771D+01 -0.631548D+01 -0.240759D+00
               161           162           163           164           165 
      1  -0.336193D+02 -0.102658D+02 -0.343783D+01  0.210141D+02  0.599917D+01
      2  -0.152925D+02  0.557903D+00 -0.225680D+02  0.139607D+02 -0.127240D+01
      3  -0.531378D+01 -0.112153D+02 -0.128566D+02 -0.696023D+00  0.178143D+01
               166           167           168           169           170 
      1   0.238884D+01 -0.156524D+00  0.231255D+01  0.258973D+01 -0.205086D+02
      2   0.235596D+01  0.188856D+01  0.195840D+00 -0.508789D+00 -0.128256D+02
      3   0.248012D+01 -0.523689D+01 -0.816966D+00  0.230164D+00 -0.729344D+01
               171           172           173           174           175 
      1  -0.474619D+01  0.392901D+01  0.124989D+03  0.177373D+01 -0.109881D+02
      2  -0.402522D+01 -0.338018D+02  0.616043D+02  0.175584D+02  0.156776D+01
      3   0.696928D+01 -0.531798D+01 -0.376143D+01  0.322512D+02  0.155217D+01
               176           177           178           179           180 
      1  -0.147953D+03 -0.233845D+01  0.108819D+01  0.811577D+02  0.356995D+02
      2  -0.592517D+02 -0.110202D+02  0.277593D+01  0.310899D+02  0.104080D+02
      3  -0.179085D+02 -0.408261D+02  0.139719D+01  0.787378D+00  0.353050D+02
               181           182           183           184           185 
      1  -0.360003D+01 -0.219164D+02 -0.125538D+01 -0.356111D+01 -0.193695D+01
      2   0.369354D+02 -0.442684D+00 -0.949907D+01 -0.704228D+00  0.857925D+00
      3   0.718451D+01 -0.636705D+01 -0.889699D+01  0.548057D+00  0.387168D+01
               186           187           188           189           190 
      1   0.161872D+01 -0.407743D+00 -0.649643D+01 -0.517324D+01 -0.344089D+01
      2   0.467491D+00 -0.373358D+01 -0.323902D+01  0.761465D+01 -0.224603D+01
      3   0.112564D+01 -0.622211D+00  0.446244D+01 -0.295511D+01 -0.464654D+00
               191           192           193           194           195 
      1  -0.113902D+02 -0.147130D+01  0.375781D+01  0.182377D+01  0.126562D+02
      2  -0.231527D+01 -0.106814D+02  0.380627D+01  0.113282D+01  0.583078D+01
      3  -0.518554D+01 -0.122416D+02  0.199807D+01  0.431976D+01  0.959411D+01
               196           197           198           199           200 
      1   0.119868D+01  0.950967D+02 -0.123440D+02 -0.392900D+01 -0.124989D+03
      2  -0.795730D+01  0.453786D+02 -0.111838D+02  0.338018D+02 -0.616043D+02
      3  -0.213882D+01  0.687901D+01  0.133014D+02 -0.531798D+01 -0.376144D+01
               201           202           203           204           205 
      1   0.177372D+01  0.109881D+02  0.147953D+03 -0.233851D+01  0.108820D+01
      2   0.175583D+02 -0.156776D+01  0.592516D+02 -0.110202D+02  0.277593D+01
      3  -0.322512D+02  0.155217D+01 -0.179085D+02  0.408261D+02 -0.139719D+01
               206           207           208           209           210 
      1   0.811577D+02 -0.356995D+02  0.344089D+01  0.113902D+02 -0.147130D+01
      2   0.310899D+02 -0.104080D+02  0.224603D+01  0.231527D+01 -0.106814D+02
      3  -0.787387D+00  0.353050D+02 -0.464653D+00 -0.518554D+01  0.122416D+02
               211           212           213           214           215 
      1  -0.375781D+01 -0.182377D+01  0.126562D+02  0.119868D+01  0.950967D+02
      2  -0.380627D+01 -0.113282D+01  0.583077D+01 -0.795730D+01  0.453786D+02
      3   0.199807D+01  0.431976D+01 -0.959411D+01  0.213882D+01 -0.687901D+01
               216           217           218           219           220 
      1   0.123440D+02  0.360003D+01  0.219164D+02 -0.125538D+01  0.356111D+01
      2   0.111838D+02 -0.369354D+02  0.442692D+00 -0.949908D+01  0.704227D+00
      3   0.133014D+02  0.718451D+01 -0.636705D+01  0.889699D+01  0.548058D+00
               221           222           223           224           225 
      1   0.193695D+01  0.161872D+01 -0.407742D+00 -0.649642D+01  0.517323D+01
      2  -0.857930D+00  0.467491D+00 -0.373358D+01 -0.323901D+01 -0.761465D+01
      3   0.387168D+01 -0.112564D+01  0.622212D+00 -0.446244D+01 -0.295511D+01
               226           227           228           229           230 
      1  -0.780834D+01  0.252435D+03 -0.194221D+02 -0.227698D+02 -0.402974D+03
      2  -0.227033D+02  0.152069D+03  0.429677D+01  0.320465D+01 -0.181768D+03
      3   0.129159D+02 -0.117138D+02 -0.846025D+01 -0.286014D+01  0.477525D+02
               231           232           233           234           235 
      1  -0.996610D+01  0.302065D+01  0.278814D+03  0.937290D+01  0.343783D+01
      2   0.122057D+02 -0.252618D+01  0.120465D+03  0.812082D+01  0.225680D+02
      3  -0.107489D+03 -0.103873D+01 -0.421018D+02  0.115334D+03 -0.128566D+02
               236           237           238           239           240 
      1  -0.210141D+02  0.599916D+01 -0.238884D+01  0.156527D+00  0.231255D+01
      2  -0.139607D+02 -0.127240D+01 -0.235596D+01 -0.188856D+01  0.195837D+00
      3  -0.696020D+00 -0.178143D+01  0.248012D+01 -0.523689D+01  0.816968D+00
               241           242           243           244           245 
      1   0.258973D+01 -0.205086D+02  0.474619D+01  0.621145D+01  0.729398D+01
      2  -0.508789D+00 -0.128256D+02  0.402522D+01 -0.168436D+01 -0.618442D+01
      3  -0.230164D+00  0.729344D+01  0.696928D+01  0.564472D+00  0.879006D+01
               246           247           248           249           250 
      1   0.169784D+01  0.750503D+01  0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777422D+00 -0.451518D+01  0.150780D+02  0.272753D+01 -0.729020D+00
      3   0.541849D+01  0.481549D+01  0.495771D+01  0.631548D+01  0.240759D+00
               251           252           253           254           255 
      1  -0.336193D+02  0.102658D+02  0.256208D+02 -0.529921D+03  0.107952D+03
      2  -0.152925D+02 -0.557903D+00  0.155752D+02 -0.183907D+03  0.308779D+02
      3   0.531378D+01 -0.112153D+02 -0.169345D+02  0.245878D+03 -0.275571D+03
               256           257           258           259           260 
      1   0.128331D+02  0.220054D+04 -0.625953D+02  0.402891D+02 -0.538360D+03
      2  -0.318333D+01  0.115458D+04 -0.161951D+02  0.120440D+02 -0.365280D+03
      3   0.114123D+02  0.140711D+02  0.289233D+03 -0.849292D+01 -0.161095D+03
               261           262           263           264           265 
      1   0.127852D+03 -0.279963D+02  0.149570D+03 -0.754560D+02  0.492529D+01
      2   0.115944D+02 -0.178205D+02  0.656270D+02 -0.561378D+01  0.212923D+01
      3   0.309299D+01  0.408603D+01  0.350044D+02  0.205898D+02 -0.238619D+00
               266           267           268           269           270 
      1  -0.573274D+02 -0.866331D+01 -0.861934D+01  0.189253D+03 -0.389321D+02
      2  -0.279770D+02  0.172103D+01 -0.458629D+01  0.793414D+02 -0.880551D+01
      3  -0.617246D+00  0.456253D+02 -0.258605D+01 -0.509273D+02 -0.326009D+02
               271           272           273           274           275 
      1  -0.149970D+02  0.230368D+03 -0.187964D+02 -0.927605D+02 -0.206151D+03
      2  -0.324683D+01  0.172114D+03  0.203274D+02 -0.276937D+02 -0.412813D+03
      3  -0.310097D+01 -0.669417D+02 -0.907801D+02 -0.206837D+02  0.705512D+03
               276           277           278           279           280 
      1  -0.812817D+03  0.461354D+01  0.169988D+04 -0.786035D+02 -0.312131D+02
      2  -0.319348D+02  0.880425D+01  0.107991D+04 -0.140389D+03 -0.223952D+02
      3  -0.144140D+03  0.367732D+02 -0.726461D+03  0.152666D+03 -0.123886D+02
               281           282           283           284           285 
      1   0.141337D+03  0.133326D+02  0.109579D+02  0.675779D+03  0.816365D+01
      2   0.207483D+03 -0.378135D+02 -0.330072D+01  0.380753D+03  0.108181D+02
      3   0.130124D+02 -0.294441D+03  0.306613D+01 -0.118919D+01  0.164110D+03
               286           287           288           289           290 
      1   0.665450D+01 -0.901122D+02  0.396618D+02  0.232134D+01 -0.954613D+02
      2   0.281019D+01 -0.423816D+02  0.167067D+02  0.161163D+02 -0.168327D+03
      3   0.599745D+01 -0.434353D+00  0.188838D+02  0.133480D+02  0.319325D+03
               291           292           293           294           295 
      1  -0.308337D+01 -0.518446D+01 -0.335182D+03 -0.181509D+03 -0.271387D+02
      2   0.882627D+02  0.423951D+01 -0.143743D+03 -0.867546D+02 -0.108230D+02
      3   0.232580D+03  0.287757D+02 -0.611673D+03  0.878206D+02 -0.103890D+02
               296           297           298           299           300 
      1  -0.160895D+04 -0.190603D+03 -0.752177D+01  0.773153D+02  0.178116D+02
      2  -0.103915D+04  0.275161D+02  0.267566D+01  0.771249D+02  0.174948D+02
      3   0.411631D+03 -0.994976D+02 -0.676591D+01  0.593026D+02 -0.577860D+02
               301           302           303           304           305 
      1  -0.130846D+02  0.112731D+03 -0.163067D+03  0.144796D+02  0.752056D+02
      2   0.657184D+01 -0.413395D+02  0.190317D+02  0.884706D+01  0.294312D+03
      3   0.382338D+01  0.313275D+03  0.463012D+02  0.525860D+02 -0.847624D+03
               306           307           308           309           310 
      1   0.898060D+02  0.609410D+01 -0.587942D+02 -0.654420D+00  0.415501D+01
      2  -0.103511D+03  0.313973D+01 -0.579837D+02  0.119324D+01 -0.334244D+00
      3   0.199884D+02  0.419276D+01 -0.414789D+02  0.571257D+02  0.688818D+01
               311           312           313           314           315 
      1   0.701398D+02  0.137159D+02 -0.512400D-01 -0.158155D+02  0.214643D+01
      2   0.588537D+02  0.288300D+01 -0.162866D+01 -0.513063D+01 -0.128700D+01
      3  -0.503947D+01  0.223790D+02  0.885509D+00 -0.894309D+01 -0.733571D+01
               316           317           318           319           320 
      1   0.442091D+02 -0.148590D+03 -0.629645D+01 -0.140035D+02  0.148097D+03
      2   0.755898D+01 -0.108589D+03 -0.802901D+01  0.173540D+02 -0.200068D+03
      3   0.666177D+01 -0.291981D+02  0.665220D+02 -0.419874D+02  0.798325D+03
               321           322           323           324           325 
      1  -0.278805D+03 -0.148110D+02 -0.719125D+03 -0.853846D+02 -0.405515D+01
      2   0.928109D+02 -0.898268D+01 -0.598346D+03  0.505039D+02 -0.102753D+01
      3   0.793851D+02 -0.292725D+02  0.403837D+03 -0.368632D+02 -0.837654D+00
               326           327           328           329           330 
      1   0.244842D+02  0.926454D+01  0.219599D+01  0.196518D+03 -0.159329D+01
      2   0.287850D+02  0.293034D+01  0.228122D+01  0.100366D+03  0.188514D+01
      3  -0.224824D+01 -0.813142D+01  0.229688D+01  0.368852D+01  0.469781D+02
               331           332           333           334           335 
      1   0.261730D+01 -0.744861D+02  0.323326D+02  0.829287D+02 -0.319100D+03
      2  -0.366077D+01 -0.326324D+02  0.392615D+01  0.258694D+02 -0.354183D+03
      3  -0.121736D+02  0.109660D+02 -0.116247D+02 -0.352815D+01 -0.490165D+02
               336           337           338           339           340 
      1  -0.496101D+02  0.338633D+02  0.170296D+04  0.335813D+03  0.894590D+01
      2   0.159751D+02 -0.316107D+02  0.115067D+04 -0.524699D+02  0.149581D+02
      3   0.129152D+03  0.255679D+02 -0.546064D+03  0.207863D+03 -0.212225D+02
               341           342           343           344           345 
      1   0.249834D+03 -0.234123D+02 -0.279964D+02  0.927506D+02  0.534508D+01
      2  -0.110183D+03  0.146702D+03 -0.104041D+02  0.889055D+02 -0.151054D+01
      3   0.758802D+03  0.214288D+03 -0.440982D+01  0.592708D+01 -0.859037D+02
               346           347           348           349           350 
      1  -0.623852D+00 -0.441518D+02  0.221516D+02  0.369475D+01 -0.896667D+02
      2  -0.219819D+01 -0.252839D+02 -0.106503D+01 -0.352896D+01 -0.542151D+02
      3  -0.622463D+00 -0.163054D+02 -0.187071D+02 -0.513596D+01 -0.256578D+01
               351 
      1   0.361725D+02
      2   0.294000D+01
      3  -0.723074D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.570079D+02  0.767598D+01  0.000000D+00  0.127176D+01 -0.559278D+02
      2  -0.410696D+02  0.499192D+01 -0.533858D-05 -0.250944D+01  0.177731D+02
      3  -0.159383D+02 -0.126679D+02  0.580959D-05  0.123768D+01  0.381547D+02
      4   0.388558D+01  0.137805D+02 -0.184195D-05 -0.796891D+01  0.445118D+01
      5  -0.290568D-05 -0.343796D-05 -0.655132D+01  0.000000D+00 -0.177120D-05
      6  -0.384439D-05 -0.603733D-05  0.579411D+00  0.000000D+00  0.333943D-04
                 6             7             8             9            10 
      1  -0.357724D-05  0.392017D-05 -0.606549D-05  0.168425D+02 -0.592150D+00
      2  -0.425361D-05  0.000000D+00  0.958384D-05  0.277770D+01 -0.540109D+01
      3   0.783086D-05 -0.483137D-05 -0.351836D-05 -0.196202D+02  0.599324D+01
      4   0.000000D+00  0.128974D-05  0.128517D-05  0.295354D+02 -0.244992D+00
      5   0.289512D+00  0.314697D+01 -0.146403D+03 -0.493123D-05  0.306099D+01
      6  -0.439985D+02  0.249898D+02  0.826961D+03  0.223062D-05 -0.232481D+02
                11            12            13            14            15 
      1  -0.908101D+01  0.195455D+02 -0.489772D+01  0.510240D+02  0.567466D+01
      2   0.221856D+02  0.209504D+01  0.206072D+01 -0.746247D+01  0.105765D+02
      3  -0.131046D+02 -0.216406D+02  0.283700D+01 -0.435615D+02 -0.162511D+02
      4  -0.156507D+02 -0.133214D+02  0.163080D+02 -0.486972D+01  0.219046D+02
      5  -0.228777D+02 -0.455344D-01  0.669039D+01 -0.132030D+03  0.248406D+01
      6   0.395078D+02 -0.792602D+01  0.161307D+02  0.888811D+03 -0.532467D+02
                16            17            18            19            20 
      1   0.116384D+01  0.102672D+03 -0.358759D+02  0.376593D+00 -0.763846D+00
      2   0.564835D+01 -0.133513D+03 -0.390493D+02 -0.264446D+01 -0.929875D+01
      3  -0.681219D+01  0.308411D+02  0.749252D+02  0.226786D+01  0.100626D+02
      4   0.284047D+01  0.280277D+01  0.164878D+02  0.275012D+01  0.374699D+01
      5  -0.515054D+01 -0.654603D+02 -0.121241D+01 -0.177025D+01  0.273404D+02
      6   0.162064D+02  0.369257D+03  0.709615D+02  0.137872D+02 -0.434917D+02
                21            22            23            24            25 
      1  -0.285207D+02 -0.109611D+02  0.781624D+02  0.879311D+02 -0.795934D+01
      2   0.468244D+01  0.138256D+02 -0.821690D+02 -0.882440D+02  0.124611D+02
      3   0.238382D+02 -0.286445D+01  0.400660D+01  0.312820D+00 -0.450179D+01
      4   0.168149D+02  0.113892D+02  0.417133D+02  0.400382D+02  0.613898D+01
      5   0.115007D+02  0.194785D+02 -0.110477D+03  0.145177D+02  0.211348D+02
      6  -0.121421D+01  0.597169D+02  0.342014D+03 -0.390552D+03  0.113079D+00
                26            27            28            29            30 
      1   0.223423D+02  0.420675D+02  0.376593D+00 -0.763847D+00  0.285207D+02
      2  -0.429535D+02 -0.792442D+02 -0.264446D+01 -0.929874D+01 -0.468244D+01
      3   0.206111D+02  0.371767D+02  0.226786D+01  0.100626D+02 -0.238382D+02
      4   0.399794D+01 -0.215755D+02  0.275013D+01  0.374700D+01 -0.168149D+02
      5   0.167269D+03 -0.136381D+02  0.177026D+01 -0.273404D+02  0.115007D+02
      6  -0.118900D+04 -0.644833D+02 -0.137872D+02  0.434917D+02 -0.121421D+01
                31            32            33            34            35 
      1  -0.109611D+02  0.781624D+02 -0.879311D+02  0.795933D+01 -0.223423D+02
      2   0.138256D+02 -0.821690D+02  0.882440D+02 -0.124611D+02  0.429535D+02
      3  -0.286445D+01  0.400660D+01 -0.312820D+00  0.450179D+01 -0.206111D+02
      4   0.113892D+02  0.417133D+02 -0.400382D+02 -0.613898D+01 -0.399795D+01
      5  -0.194785D+02  0.110477D+03  0.145177D+02  0.211348D+02  0.167269D+03
      6  -0.597169D+02 -0.342014D+03 -0.390552D+03  0.113078D+00 -0.118900D+04
                36            37            38            39            40 
      1   0.420675D+02 -0.592151D+00 -0.908101D+01 -0.195455D+02 -0.489772D+01
      2  -0.792442D+02 -0.540108D+01  0.221856D+02 -0.209504D+01  0.206072D+01
      3   0.371767D+02  0.599323D+01 -0.131046D+02  0.216406D+02  0.283700D+01
      4  -0.215755D+02 -0.244991D+00 -0.156507D+02  0.133214D+02  0.163080D+02
      5   0.136381D+02 -0.306099D+01  0.228777D+02 -0.455375D-01 -0.669039D+01
      6   0.644833D+02  0.232481D+02 -0.395078D+02 -0.792602D+01 -0.161307D+02
                41            42            43            44            45 
      1   0.510240D+02 -0.567466D+01 -0.116384D+01 -0.102672D+03 -0.358759D+02
      2  -0.746247D+01 -0.105765D+02 -0.564835D+01  0.133513D+03 -0.390493D+02
      3  -0.435615D+02  0.162511D+02  0.681219D+01 -0.308411D+02  0.749252D+02
      4  -0.486972D+01 -0.219046D+02 -0.284047D+01 -0.280277D+01  0.164878D+02
      5   0.132030D+03  0.248407D+01 -0.515054D+01 -0.654603D+02  0.121241D+01
      6  -0.888811D+03 -0.532467D+02  0.162064D+02  0.369257D+03 -0.709615D+02
                46            47            48            49            50 
      1   0.569359D+01  0.527854D+01 -0.113916D+02  0.471690D+01 -0.395297D+02
      2  -0.261930D+02 -0.220033D+02 -0.760347D+01 -0.146350D+02  0.171794D+03
      3   0.204994D+02  0.167247D+02  0.189951D+02  0.991807D+01 -0.132264D+03
      4  -0.177253D+01  0.199158D+02  0.358546D+02 -0.177311D+02  0.863877D+00
      5  -0.678515D+01  0.451724D+02  0.642103D+02 -0.324124D+02 -0.427133D+02
      6   0.390043D+02 -0.828140D+02  0.130982D+02  0.487514D+01  0.325351D+03
                51            52            53            54            55 
      1   0.151758D+02  0.214412D+00 -0.753275D+02  0.380336D+01  0.104269D+01
      2   0.117792D+03 -0.556356D+01  0.894113D+02  0.183173D+01 -0.624200D+00
      3  -0.132968D+03  0.534915D+01 -0.140838D+02 -0.563509D+01 -0.418492D+00
      4   0.767205D+01  0.962101D+00  0.584544D+01  0.582040D+00  0.686826D+00
      5   0.827603D+01  0.129628D+02 -0.190788D+02  0.177676D+01  0.148114D+01
      6  -0.179800D+03 -0.812476D+01  0.197350D+03 -0.277575D+02 -0.896982D+01
                56            57            58            59            60 
      1  -0.643684D-01  0.372272D+01 -0.295569D+00 -0.322320D+01  0.469138D+01
      2   0.588579D+00  0.247436D+01 -0.156710D+01 -0.722229D+01  0.193846D+02
      3  -0.524211D+00 -0.619708D+01  0.186267D+01  0.104455D+02 -0.240760D+02
      4  -0.277170D+01 -0.540507D+01  0.174518D+01  0.599342D+00 -0.131459D+01
      5  -0.117552D+02 -0.668222D+01 -0.123270D+01 -0.321223D+00  0.196282D+01
      6   0.169105D+02 -0.161640D+00 -0.105677D+01 -0.333142D+01  0.324303D+01
                61            62            63            64            65 
      1   0.655332D+00  0.884902D+00 -0.181729D+02 -0.349227D+01 -0.537346D+01
      2   0.307378D+01  0.635669D+01 -0.435385D+02 -0.696483D+01 -0.469291D+01
      3  -0.372911D+01 -0.724159D+01  0.617115D+02  0.104571D+02  0.100664D+02
      4   0.430878D-01 -0.416971D+00  0.193702D+00 -0.102736D+02  0.409644D+02
      5   0.611740D+01 -0.201793D+01 -0.578697D+01 -0.113173D+02  0.415726D+02
      6  -0.137357D+01  0.205163D+02  0.832839D+01  0.577314D+02 -0.224731D+02
                66            67            68            69            70 
      1  -0.107221D+02 -0.823254D+00  0.329696D+02 -0.301646D+02 -0.723345D+01
      2   0.479330D+01  0.902895D+01 -0.150363D+03 -0.620114D+02 -0.391290D+01
      3   0.592883D+01 -0.820570D+01  0.117394D+03  0.921761D+02  0.111464D+02
      4   0.445923D+02  0.684886D+01 -0.822071D+01 -0.225832D+01  0.431600D+02
      5   0.549977D+02  0.134153D+02  0.114733D+02 -0.402048D+01  0.361985D+02
      6   0.109284D+01 -0.541942D+01 -0.387884D+02  0.207838D+03  0.677397D+01
                71            72            73            74            75 
      1  -0.388580D+02  0.661131D+01  0.102957D+01  0.435554D+01  0.658410D+01
      2   0.158059D+03  0.239326D+02  0.775308D+00  0.243972D+01 -0.433729D+00
      3  -0.119201D+03 -0.305439D+02 -0.180488D+01 -0.679526D+01 -0.615037D+01
      4   0.327144D+01  0.744033D+01  0.402493D+00 -0.290743D+01 -0.569395D+01
      5  -0.170120D+02  0.705680D+01  0.212326D+00 -0.456905D+01 -0.591303D+01
      6   0.194177D+03 -0.502877D+02 -0.581002D+01 -0.291861D+01 -0.105667D+02
                76            77            78            79            80 
      1   0.285510D+01 -0.321646D+02 -0.332173D+02  0.459386D+01 -0.427008D+02
      2  -0.161511D+01  0.202888D+02  0.172853D+02  0.919137D+00  0.259059D+01
      3  -0.123999D+01  0.118758D+02  0.159319D+02 -0.551300D+01  0.401102D+02
      4   0.500963D+01 -0.536691D+01 -0.420312D+01  0.478596D+01 -0.599606D+01
      5   0.306627D+01 -0.833902D+01 -0.509966D+01  0.780319D+01 -0.921061D+01
      6  -0.597967D+01  0.842632D+02  0.615680D+02 -0.103054D+02  0.909745D+02
                81            82            83            84            85 
      1  -0.604244D+02 -0.278190D+01 -0.754655D+01  0.392461D+01  0.124470D+01
      2  -0.111645D+02  0.392076D+02  0.962449D+01  0.502234D+00 -0.115049D+01
      3   0.715889D+02 -0.364257D+02 -0.207794D+01 -0.442685D+01 -0.942080D-01
      4  -0.804952D+01 -0.703731D+01  0.896967D+02  0.213720D+02  0.377481D+02
      5  -0.125741D+02 -0.331554D+00  0.310474D+02  0.727603D+01  0.110583D+02
      6   0.115301D+03  0.356085D+02  0.104329D+02 -0.133123D+02 -0.115027D+02
                86            87            88            89            90 
      1  -0.354297D+02 -0.470988D+02  0.878847D+01  0.961266D+00 -0.293523D+02
      2   0.638675D+02  0.422080D+02  0.424724D+00 -0.723302D+02  0.340256D+02
      3  -0.284377D+02  0.489077D+01 -0.921319D+01  0.713689D+02 -0.467335D+01
      4  -0.100982D+02 -0.497693D+01 -0.288821D+02 -0.133950D+02 -0.717633D+01
      5  -0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01 -0.586233D+01
      6   0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02  0.146075D+03
                91            92            93            94            95 
      1   0.722208D+00  0.276998D+01 -0.661919D+00  0.200997D+01 -0.596069D+02
      2  -0.339378D+01 -0.522796D+01 -0.140127D+01 -0.695159D+01  0.158392D+03
      3   0.267157D+01  0.245798D+01  0.206319D+01  0.494162D+01 -0.987848D+02
      4   0.398392D+00 -0.962582D+01 -0.239536D+01  0.881681D+01 -0.990304D+01
      5   0.513149D-01 -0.896529D+00 -0.724598D-01  0.122607D+01 -0.250338D+01
      6  -0.319748D+01 -0.148985D+02 -0.249092D+00 -0.108997D+01  0.469858D+02
                96            97            98            99           100 
      1  -0.212881D+01 -0.994165D-01  0.935683D+01 -0.523733D+01  0.139323D+02
      2   0.727342D+01  0.781903D+00 -0.374930D+02  0.762598D+01  0.496630D+01
      3  -0.514461D+01 -0.682487D+00  0.281362D+02 -0.238865D+01 -0.188986D+02
      4   0.335913D+00 -0.163436D+01  0.221796D+00 -0.997698D+00  0.130214D+01
      5  -0.552242D-01  0.155904D+01 -0.142850D+01 -0.407616D+00 -0.112631D+01
      6   0.604885D+00 -0.106669D+01  0.130271D+02  0.686806D+01 -0.979111D+01
               101           102           103           104           105 
      1  -0.185377D+01 -0.133630D+02 -0.995345D+00  0.381675D+02  0.175280D+02
      2   0.156167D+01  0.944297D+01  0.656728D+01 -0.871981D+02 -0.817043D+02
      3   0.292108D+00  0.392001D+01 -0.557193D+01  0.490306D+02  0.641762D+02
      4   0.673945D+01 -0.783421D+01 -0.170152D+02  0.230290D+02  0.293686D+01
      5   0.809074D+01  0.484765D+01  0.228130D+01  0.107629D+02  0.169926D+01
      6  -0.181904D+02  0.185028D+02  0.107664D+02 -0.217729D+03 -0.740102D+02
               106           107           108           109           110 
      1  -0.419116D+01  0.311589D+02  0.993775D+01  0.150654D+02 -0.356384D+01
      2   0.818973D+01 -0.629059D+02 -0.532087D+02  0.501784D+01  0.487851D+01
      3  -0.399858D+01  0.317471D+02  0.432710D+02 -0.200833D+02 -0.131467D+01
      4   0.130713D+02  0.163504D+02  0.209731D+01  0.464065D+01  0.174711D+02
      5   0.225385D+02 -0.224323D+02  0.320314D+01  0.142947D+01 -0.181440D+02
      6   0.101855D+02  0.283377D+02 -0.804756D+02 -0.203880D+02  0.519887D+02
               111           112           113           114           115 
      1  -0.344601D+01  0.725364D+01 -0.847471D+02 -0.932322D+02 -0.478283D+00
      2   0.366700D+01 -0.939476D+01  0.822490D+02  0.956938D+02 -0.264660D+01
      3  -0.220985D+00  0.214113D+01  0.249812D+01 -0.246154D+01  0.312488D+01
      4  -0.274362D+02 -0.938949D+01 -0.351959D+02 -0.158605D+02 -0.328534D+02
      5  -0.173860D+01 -0.140304D+02 -0.154947D+02 -0.197164D+02 -0.208210D+02
      6   0.176273D+02 -0.392646D+02  0.467524D+03  0.362448D+03  0.216077D+01
               116           117           118           119           120 
      1   0.109836D+02  0.235662D+02 -0.102888D+01  0.701566D+00  0.106528D+02
      2   0.150653D+02  0.306496D+02  0.249457D+01  0.705323D+01 -0.260789D+01
      3  -0.260489D+02 -0.542158D+02 -0.146568D+01 -0.775480D+01 -0.804496D+01
      4  -0.868096D+01  0.386181D+01  0.150791D+01  0.752207D+01 -0.576320D+01
      5   0.268928D+02  0.279012D+01  0.384359D+00 -0.114310D+02  0.174536D+01
      6  -0.151831D+03 -0.240973D+02 -0.593736D+01  0.406084D+02 -0.856480D+01
               121           122           123           124           125 
      1  -0.499788D+00 -0.202948D+02  0.105421D+02  0.544843D+00  0.445351D+01
      2   0.165224D+01  0.572498D+02 -0.301274D+02 -0.900564D+00 -0.196692D+02
      3  -0.115245D+01 -0.369550D+02  0.195853D+02  0.355722D+00  0.152157D+02
      4   0.690234D+01  0.381668D+01  0.206165D+01 -0.241786D+01 -0.408223D+01
      5  -0.328081D+01 -0.114492D+02  0.317845D+00  0.236086D+01 -0.203827D+01
      6   0.116168D+01  0.227059D+02  0.253389D+02 -0.150629D+01  0.618409D+02
               126           127           128           129           130 
      1  -0.143795D+02 -0.219054D+02  0.243286D+02  0.577334D+02  0.766196D+01
      2   0.153409D+02  0.201863D+02 -0.357588D+02 -0.542033D+02 -0.634768D+01
      3  -0.961363D+00  0.171917D+01  0.114302D+02 -0.353016D+01 -0.131428D+01
      4   0.892459D+00 -0.130076D+02  0.718234D+01  0.544147D+01  0.224055D+01
      5  -0.150386D+01  0.392170D+02 -0.184318D+02 -0.180692D+02 -0.154641D+02
      6  -0.734770D+01  0.155335D+02 -0.583732D+02 -0.645219D+02 -0.104016D+02
               131           132           133           134           135 
      1  -0.618445D+01 -0.305853D+02  0.123506D+02 -0.261156D+02 -0.206675D+02
      2   0.162812D+02  0.178065D+02 -0.122298D+02  0.236352D+02  0.648700D+02
      3  -0.100967D+02  0.127788D+02 -0.120763D+00  0.248047D+01 -0.442024D+02
      4  -0.225217D+01 -0.284772D+01 -0.186471D+01 -0.101587D+02 -0.769989D+01
      5  -0.324768D+02  0.813007D+01 -0.163301D+02  0.972480D+00  0.756024D+01
      6   0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03  0.111933D+03
               136           137           138           139           140 
      1   0.437552D+02 -0.175005D+02 -0.310030D+02 -0.355679D+01  0.360595D+01
      2  -0.306549D+02  0.237512D+02  0.449851D+02  0.343813D+01 -0.448580D+01
      3  -0.131002D+02 -0.625067D+01 -0.139822D+02  0.118659D+00  0.879852D+00
      4   0.108602D+02 -0.332947D+01 -0.997522D+01  0.646360D+01 -0.824653D+00
      5  -0.349512D+02  0.115373D+02  0.297116D+02  0.410905D+01 -0.252258D+01
      6  -0.191714D+02  0.147684D+02  0.531781D+02 -0.272564D+01 -0.601984D+01
               141           142           143           144           145 
      1   0.181964D+01  0.120292D+01  0.118146D+01  0.328451D+01 -0.752605D+01
      2  -0.181555D+01  0.536252D+01 -0.324995D+01 -0.143789D+02 -0.667121D+01
      3  -0.408557D-02 -0.656545D+01  0.206849D+01  0.110943D+02  0.141973D+02
      4  -0.247083D+01  0.807452D+00 -0.165292D+00  0.304672D+01  0.199955D+02
      5  -0.295152D+01  0.944845D+01  0.177456D+01 -0.748367D+01 -0.451652D+02
      6   0.153091D+02  0.505508D+01 -0.402823D+02 -0.216053D+02  0.165735D+02
               146           147           148           149           150 
      1   0.112175D+01 -0.146209D+02  0.492355D+01  0.543423D+01  0.115572D+02
      2  -0.209561D+01 -0.250126D+01 -0.104220D+02 -0.248724D+02  0.375822D+02
      3   0.973854D+00  0.171221D+02  0.549843D+01  0.194382D+02 -0.491394D+02
      4  -0.916776D+01  0.374304D+01 -0.493491D+01 -0.131745D+02 -0.103827D+01
      5   0.924470D+01 -0.108489D+01  0.109240D+02  0.188665D+02 -0.121666D+01
      6   0.363202D+02  0.629913D+01  0.782358D+01  0.114070D+02  0.783837D+01
               151           152           153           154           155 
      1  -0.255006D+01  0.143348D+02 -0.374851D+00  0.119595D+01 -0.247477D+01
      2  -0.393759D+01  0.160392D+02 -0.911640D+01  0.541239D+01  0.922174D+01
      3   0.648765D+01 -0.303741D+02  0.949125D+01 -0.660834D+01 -0.674697D+01
      4  -0.286935D+00  0.147623D+01 -0.682226D+01  0.546734D+01  0.117113D+02
      5   0.290444D+01 -0.563216D+00  0.123480D+02 -0.374024D+01 -0.117185D+02
      6  -0.275124D+01 -0.221205D+02 -0.468865D+02 -0.128062D+02 -0.191489D+02
               156           157           158           159           160 
      1   0.552121D+01 -0.333372D+01 -0.154969D+02  0.995641D+01  0.224958D+01
      2   0.404079D+01  0.841014D+01  0.362580D+02 -0.510275D+01  0.209214D+01
      3  -0.956199D+01 -0.507642D+01 -0.207612D+02 -0.485366D+01 -0.434172D+01
      4  -0.449716D+01  0.904045D+01  0.120084D+02 -0.319400D+01 -0.820974D+00
      5   0.570904D+01 -0.878806D+01 -0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01 -0.111899D+02 -0.532587D+02  0.209295D+02  0.303201D+01
               161           162           163           164           165 
      1   0.381038D+01 -0.562758D+01  0.209633D+02 -0.346749D+01 -0.352773D+01
      2   0.254196D+00  0.338005D+01 -0.516115D+01 -0.211348D+01 -0.111127D+02
      3  -0.406457D+01  0.224753D+01 -0.158022D+02  0.558097D+01  0.146404D+02
      4  -0.128400D+01  0.385317D+01 -0.251242D+02  0.108630D+02 -0.648904D+01
      5   0.180071D+01 -0.586799D+01  0.449824D+02 -0.128705D+02  0.143338D+02
      6   0.180023D+02 -0.653881D+01 -0.180933D+02  0.105645D+02 -0.138596D+02
               166           167           168           169           170 
      1  -0.136440D+01  0.162922D+01 -0.195357D+00 -0.355660D+01 -0.195186D+01
      2  -0.188186D+01  0.450277D+01 -0.617998D+01 -0.331160D+01  0.112326D+01
      3   0.324626D+01 -0.613200D+01  0.637534D+01  0.686820D+01  0.828598D+00
      4   0.718515D+01 -0.423720D+01  0.272705D+01  0.139786D+00  0.260957D+00
      5  -0.540680D+01  0.632018D+01 -0.331551D+01  0.576604D+01 -0.167907D+01
      6   0.709680D+01 -0.814638D+01  0.198086D+01 -0.313095D+01  0.148740D+01
               171           172           173           174           175 
      1   0.152085D+01 -0.787479D+01 -0.733289D+01  0.259876D+02 -0.323529D+01
      2  -0.123822D+01  0.176411D+02 -0.259971D+01  0.196241D+02 -0.357222D+00
      3  -0.282622D+00 -0.976630D+01  0.993260D+01 -0.456117D+02  0.359251D+01
      4  -0.354527D+01 -0.936643D+01  0.886432D+00  0.396080D+01 -0.268708D+00
      5   0.691822D+01  0.696396D+02  0.876201D+01 -0.193532D+02 -0.406884D+01
      6   0.459439D+01  0.592702D+01 -0.337390D+02  0.167967D+02 -0.159672D+02
               176           177           178           179           180 
      1   0.623246D+01 -0.350774D+02  0.106065D+02 -0.259624D+02  0.274621D+02
      2   0.843042D+01 -0.412011D+02  0.108390D+02 -0.313661D+02  0.122092D+02
      3  -0.146629D+02  0.762784D+02 -0.214455D+02  0.573285D+02 -0.396713D+02
      4   0.377824D+01 -0.287882D+01  0.495045D+00 -0.155987D+01  0.493312D+01
      5  -0.176998D+02  0.602025D+01 -0.608103D+01  0.533875D+01 -0.263758D+02
      6  -0.506697D-02 -0.244124D+02  0.746027D+01 -0.222310D+02  0.651202D+02
               181           182           183           184           185 
      1   0.191539D+02  0.236431D+01  0.178705D+01 -0.169795D+00  0.670784D+00
      2  -0.273882D+02 -0.349473D+00  0.214030D+02  0.158320D+01 -0.276737D+01
      3   0.823431D+01 -0.201484D+01 -0.231900D+02 -0.141341D+01  0.209658D+01
      4   0.125442D+02  0.524643D+01 -0.582247D+01  0.623950D+01  0.174693D+01
      5  -0.770119D+02 -0.102688D+02  0.365901D+02  0.252231D+01 -0.693585D+01
      6  -0.970822D+01 -0.100395D+02  0.492725D+01 -0.754062D+01  0.801319D+00
               186           187           188           189           190 
      1   0.391738D+01  0.350166D+01  0.407112D+01 -0.344552D+01 -0.525707D+01
      2   0.216483D+01  0.772686D+01  0.412496D+01 -0.907012D+01 -0.105578D+02
      3  -0.608221D+01 -0.112285D+02 -0.819609D+01  0.125156D+02  0.158148D+02
      4  -0.195185D+01 -0.153818D+00 -0.451211D+00  0.109568D+01 -0.182458D+01
      5   0.130480D-02  0.113899D+02  0.630620D+00 -0.142615D+02  0.423930D+01
      6   0.872820D+01  0.153562D+01  0.648765D+01 -0.831158D+01 -0.103936D+02
               191           192           193           194           195 
      1   0.606052D+01 -0.176322D+02  0.293292D+01 -0.191385D+02  0.311885D+02
      2   0.444115D+01 -0.213984D+02  0.807617D+00 -0.989183D+01  0.244390D+02
      3  -0.105017D+02  0.390306D+02 -0.374054D+01  0.290304D+02 -0.556275D+02
      4   0.344206D+01 -0.569922D+01  0.311856D+01 -0.179109D+01  0.145625D+01
      5  -0.981370D+01  0.246742D+02 -0.642143D+01  0.704246D+01 -0.491371D+01
      6   0.147733D+02 -0.190850D+02  0.755834D+01 -0.332198D+02  0.499659D+02
               196           197           198           199           200 
      1  -0.704760D+01  0.236092D+02 -0.660248D+02 -0.787479D+01 -0.733289D+01
      2  -0.673131D+01  0.203732D+02 -0.681535D+02  0.176411D+02 -0.259971D+01
      3   0.137789D+02 -0.439824D+02  0.134178D+03 -0.976630D+01  0.993260D+01
      4  -0.269020D+01  0.100091D+01 -0.338529D+01 -0.936643D+01  0.886432D+00
      5   0.140981D+02 -0.251765D+01  0.159740D+02 -0.696396D+02 -0.876201D+01
      6  -0.651364D+01  0.274631D+02 -0.681265D+02 -0.592702D+01  0.337390D+02
               201           202           203           204           205 
      1  -0.259876D+02 -0.323529D+01  0.623246D+01  0.350774D+02 -0.106065D+02
      2  -0.196241D+02 -0.357222D+00  0.843042D+01  0.412011D+02 -0.108390D+02
      3   0.456117D+02  0.359251D+01 -0.146629D+02 -0.762784D+02  0.214455D+02
      4  -0.396080D+01 -0.268707D+00  0.377824D+01  0.287882D+01 -0.495045D+00
      5  -0.193532D+02  0.406884D+01  0.176998D+02  0.602025D+01 -0.608103D+01
      6   0.167967D+02  0.159672D+02  0.506674D-02 -0.244124D+02  0.746027D+01
               206           207           208           209           210 
      1   0.259624D+02  0.274621D+02 -0.525707D+01  0.606052D+01  0.176322D+02
      2   0.313661D+02  0.122092D+02 -0.105578D+02  0.444115D+01  0.213984D+02
      3  -0.573285D+02 -0.396713D+02  0.158148D+02 -0.105017D+02 -0.390306D+02
      4   0.155987D+01  0.493312D+01 -0.182458D+01  0.344206D+01  0.569922D+01
      5   0.533875D+01  0.263758D+02 -0.423930D+01  0.981370D+01  0.246742D+02
      6  -0.222310D+02 -0.651202D+02  0.103936D+02 -0.147733D+02 -0.190850D+02
               211           212           213           214           215 
      1   0.293292D+01 -0.191385D+02 -0.311885D+02  0.704760D+01 -0.236092D+02
      2   0.807617D+00 -0.989183D+01 -0.244390D+02  0.673131D+01 -0.203732D+02
      3  -0.374054D+01  0.290304D+02  0.556275D+02 -0.137789D+02  0.439824D+02
      4   0.311856D+01 -0.179109D+01 -0.145625D+01  0.269020D+01 -0.100091D+01
      5   0.642143D+01 -0.704247D+01 -0.491371D+01  0.140981D+02 -0.251765D+01
      6  -0.755834D+01  0.332198D+02  0.499659D+02 -0.651364D+01  0.274631D+02
               216           217           218           219           220 
      1  -0.660248D+02  0.191539D+02  0.236431D+01 -0.178705D+01 -0.169795D+00
      2  -0.681535D+02 -0.273882D+02 -0.349473D+00 -0.214030D+02  0.158320D+01
      3   0.134178D+03  0.823431D+01 -0.201484D+01  0.231900D+02 -0.141341D+01
      4  -0.338529D+01  0.125442D+02  0.524643D+01  0.582247D+01  0.623949D+01
      5  -0.159740D+02  0.770119D+02  0.102688D+02  0.365901D+02 -0.252231D+01
      6   0.681265D+02  0.970822D+01  0.100395D+02  0.492725D+01  0.754062D+01
               221           222           223           224           225 
      1   0.670784D+00 -0.391738D+01 -0.350166D+01 -0.407113D+01 -0.344552D+01
      2  -0.276737D+01 -0.216483D+01 -0.772686D+01 -0.412496D+01 -0.907012D+01
      3   0.209658D+01  0.608221D+01  0.112285D+02  0.819609D+01  0.125156D+02
      4   0.174693D+01  0.195185D+01  0.153817D+00  0.451212D+00  0.109568D+01
      5   0.693585D+01  0.130478D-02  0.113899D+02  0.630620D+00  0.142615D+02
      6  -0.801319D+00  0.872820D+01  0.153562D+01  0.648765D+01  0.831158D+01
               226           227           228           229           230 
      1  -0.752606D+01  0.112175D+01  0.146209D+02  0.492355D+01  0.543422D+01
      2  -0.667121D+01 -0.209561D+01  0.250126D+01 -0.104220D+02 -0.248724D+02
      3   0.141973D+02  0.973853D+00 -0.171221D+02  0.549843D+01  0.194382D+02
      4   0.199955D+02 -0.916776D+01 -0.374304D+01 -0.493491D+01 -0.131745D+02
      5   0.451652D+02 -0.924470D+01 -0.108489D+01 -0.109240D+02 -0.188665D+02
      6  -0.165735D+02 -0.363202D+02  0.629913D+01 -0.782358D+01 -0.114070D+02
               231           232           233           234           235 
      1  -0.115572D+02  0.255006D+01 -0.143348D+02 -0.374851D+00  0.209633D+02
      2  -0.375822D+02  0.393759D+01 -0.160392D+02 -0.911640D+01 -0.516115D+01
      3   0.491394D+02 -0.648765D+01  0.303741D+02  0.949125D+01 -0.158022D+02
      4   0.103828D+01  0.286934D+00 -0.147623D+01 -0.682226D+01 -0.251242D+02
      5  -0.121666D+01  0.290444D+01 -0.563217D+00 -0.123480D+02 -0.449824D+02
      6   0.783837D+01 -0.275124D+01 -0.221205D+02  0.468865D+02  0.180933D+02
               236           237           238           239           240 
      1  -0.346749D+01  0.352773D+01 -0.136440D+01  0.162922D+01  0.195357D+00
      2  -0.211348D+01  0.111127D+02 -0.188186D+01  0.450277D+01  0.617998D+01
      3   0.558097D+01 -0.146404D+02  0.324626D+01 -0.613200D+01 -0.637534D+01
      4   0.108630D+02  0.648904D+01  0.718515D+01 -0.423720D+01 -0.272705D+01
      5   0.128705D+02  0.143338D+02  0.540680D+01 -0.632018D+01 -0.331550D+01
      6  -0.105645D+02 -0.138596D+02 -0.709680D+01  0.814638D+01  0.198086D+01
               241           242           243           244           245 
      1   0.355660D+01  0.195186D+01  0.152085D+01  0.119595D+01 -0.247477D+01
      2   0.331160D+01 -0.112326D+01 -0.123822D+01  0.541239D+01  0.922174D+01
      3  -0.686820D+01 -0.828598D+00 -0.282622D+00 -0.660834D+01 -0.674697D+01
      4  -0.139786D+00 -0.260957D+00 -0.354527D+01  0.546734D+01  0.117113D+02
      5   0.576604D+01 -0.167907D+01 -0.691822D+01  0.374024D+01  0.117185D+02
      6  -0.313095D+01  0.148740D+01 -0.459439D+01  0.128062D+02  0.191489D+02
               246           247           248           249           250 
      1  -0.552121D+01 -0.333372D+01 -0.154969D+02 -0.995641D+01 -0.224958D+01
      2  -0.404079D+01  0.841014D+01  0.362580D+02  0.510275D+01 -0.209214D+01
      3   0.956199D+01 -0.507642D+01 -0.207612D+02  0.485366D+01  0.434172D+01
      4   0.449716D+01  0.904045D+01  0.120084D+02  0.319400D+01  0.820974D+00
      5   0.570904D+01  0.878806D+01  0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01  0.111899D+02  0.532587D+02  0.209295D+02  0.303201D+01
               251           252           253           254           255 
      1  -0.381038D+01 -0.562758D+01 -0.219054D+02  0.243286D+02 -0.577334D+02
      2  -0.254196D+00  0.338005D+01  0.201863D+02 -0.357588D+02  0.542033D+02
      3   0.406457D+01  0.224753D+01  0.171917D+01  0.114302D+02  0.353015D+01
      4   0.128400D+01  0.385317D+01 -0.130076D+02  0.718234D+01 -0.544147D+01
      5   0.180071D+01  0.586799D+01 -0.392170D+02  0.184318D+02 -0.180692D+02
      6   0.180023D+02  0.653881D+01 -0.155335D+02  0.583732D+02 -0.645219D+02
               256           257           258           259           260 
      1   0.766196D+01 -0.618445D+01  0.305853D+02 -0.123506D+02  0.261156D+02
      2  -0.634768D+01  0.162812D+02 -0.178065D+02  0.122299D+02 -0.236352D+02
      3  -0.131428D+01 -0.100967D+02 -0.127788D+02  0.120763D+00 -0.248047D+01
      4   0.224055D+01 -0.225217D+01  0.284772D+01  0.186471D+01  0.101587D+02
      5   0.154641D+02  0.324768D+02  0.813008D+01 -0.163301D+02  0.972478D+00
      6   0.104016D+02 -0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03
               261           262           263           264           265 
      1  -0.206675D+02  0.437552D+02 -0.175005D+02  0.310030D+02 -0.355679D+01
      2   0.648700D+02 -0.306549D+02  0.237511D+02 -0.449851D+02  0.343813D+01
      3  -0.442024D+02 -0.131002D+02 -0.625067D+01  0.139822D+02  0.118659D+00
      4  -0.769988D+01  0.108602D+02 -0.332947D+01  0.997522D+01  0.646360D+01
      5  -0.756024D+01  0.349512D+02 -0.115373D+02  0.297116D+02 -0.410905D+01
      6  -0.111933D+03  0.191714D+02 -0.147684D+02  0.531781D+02  0.272564D+01
               266           267           268           269           270 
      1   0.360595D+01 -0.181964D+01 -0.120292D+01 -0.118146D+01  0.328450D+01
      2  -0.448580D+01  0.181555D+01 -0.536252D+01  0.324995D+01 -0.143788D+02
      3   0.879852D+00  0.408595D-02  0.656545D+01 -0.206849D+01  0.110943D+02
      4  -0.824653D+00  0.247083D+01 -0.807452D+00  0.165292D+00  0.304672D+01
      5   0.252258D+01 -0.295152D+01  0.944844D+01  0.177456D+01  0.748367D+01
      6   0.601984D+01  0.153091D+02  0.505508D+01 -0.402823D+02  0.216053D+02
               271           272           273           274           275 
      1   0.150654D+02 -0.356384D+01  0.344601D+01  0.725364D+01 -0.847471D+02
      2   0.501784D+01  0.487852D+01 -0.366699D+01 -0.939476D+01  0.822490D+02
      3  -0.200833D+02 -0.131468D+01  0.220986D+00  0.214112D+01  0.249811D+01
      4   0.464065D+01  0.174711D+02  0.274362D+02 -0.938949D+01 -0.351959D+02
      5  -0.142947D+01  0.181440D+02 -0.173859D+01  0.140304D+02  0.154947D+02
      6   0.203880D+02 -0.519887D+02  0.176273D+02  0.392646D+02 -0.467524D+03
               276           277           278           279           280 
      1   0.932322D+02  0.478281D+00 -0.109836D+02  0.235662D+02 -0.102888D+01
      2  -0.956937D+02  0.264660D+01 -0.150653D+02  0.306496D+02  0.249457D+01
      3   0.246153D+01 -0.312488D+01  0.260489D+02 -0.542158D+02 -0.146568D+01
      4   0.158605D+02  0.328534D+02  0.868095D+01  0.386181D+01  0.150791D+01
      5  -0.197164D+02 -0.208210D+02  0.268928D+02 -0.279012D+01 -0.384360D+00
      6   0.362448D+03  0.216077D+01 -0.151831D+03  0.240973D+02  0.593736D+01
               281           282           283           284           285 
      1   0.701566D+00 -0.106528D+02 -0.499788D+00 -0.202948D+02 -0.105421D+02
      2   0.705323D+01  0.260789D+01  0.165224D+01  0.572498D+02  0.301274D+02
      3  -0.775480D+01  0.804496D+01 -0.115245D+01 -0.369550D+02 -0.195853D+02
      4   0.752207D+01  0.576320D+01  0.690234D+01  0.381668D+01 -0.206165D+01
      5   0.114310D+02  0.174536D+01  0.328081D+01  0.114492D+02  0.317845D+00
      6  -0.406084D+02 -0.856480D+01 -0.116168D+01 -0.227059D+02  0.253389D+02
               286           287           288           289           290 
      1  -0.544843D+00 -0.445351D+01 -0.143795D+02  0.139323D+02 -0.185376D+01
      2   0.900565D+00  0.196692D+02  0.153409D+02  0.496629D+01  0.156165D+01
      3  -0.355722D+00 -0.152157D+02 -0.961363D+00 -0.188986D+02  0.292119D+00
      4   0.241786D+01  0.408223D+01  0.892459D+00  0.130215D+01  0.673944D+01
      5   0.236087D+01 -0.203827D+01  0.150386D+01  0.112631D+01 -0.809073D+01
      6  -0.150629D+01  0.618409D+02  0.734770D+01  0.979112D+01  0.181904D+02
               291           292           293           294           295 
      1   0.133630D+02 -0.995345D+00  0.381675D+02 -0.175280D+02  0.419116D+01
      2  -0.944297D+01  0.656727D+01 -0.871981D+02  0.817042D+02 -0.818973D+01
      3  -0.392002D+01 -0.557193D+01  0.490306D+02 -0.641762D+02  0.399858D+01
      4   0.783422D+01 -0.170152D+02  0.230290D+02 -0.293686D+01 -0.130713D+02
      5   0.484764D+01 -0.228130D+01 -0.107629D+02  0.169926D+01  0.225385D+02
      6   0.185028D+02 -0.107664D+02  0.217729D+03 -0.740102D+02  0.101855D+02
               296           297           298           299           300 
      1  -0.311589D+02  0.993775D+01 -0.278190D+01 -0.754656D+01 -0.392461D+01
      2   0.629060D+02 -0.532087D+02  0.392076D+02  0.962451D+01 -0.502241D+00
      3  -0.317471D+02  0.432710D+02 -0.364257D+02 -0.207795D+01  0.442685D+01
      4  -0.163504D+02  0.209731D+01 -0.703731D+01  0.896967D+02 -0.213720D+02
      5  -0.224323D+02 -0.320314D+01  0.331559D+00 -0.310474D+02  0.727603D+01
      6   0.283377D+02  0.804756D+02 -0.356085D+02 -0.104329D+02 -0.133123D+02
               301           302           303           304           305 
      1   0.124470D+01 -0.354297D+02  0.470988D+02 -0.878847D+01 -0.961263D+00
      2  -0.115049D+01  0.638675D+02 -0.422080D+02 -0.424725D+00  0.723302D+02
      3  -0.942094D-01 -0.284378D+02 -0.489077D+01  0.921320D+01 -0.713689D+02
      4   0.377481D+02 -0.100982D+02  0.497693D+01  0.288821D+02  0.133950D+02
      5  -0.110583D+02  0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01
      6   0.115027D+02 -0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02
               306           307           308           309           310 
      1  -0.293523D+02  0.722208D+00  0.276998D+01  0.661918D+00  0.200997D+01
      2   0.340256D+02 -0.339378D+01 -0.522796D+01  0.140127D+01 -0.695159D+01
      3  -0.467335D+01  0.267157D+01  0.245798D+01 -0.206319D+01  0.494162D+01
      4  -0.717633D+01  0.398392D+00 -0.962582D+01  0.239536D+01  0.881681D+01
      5   0.586233D+01 -0.513149D-01  0.896530D+00 -0.724603D-01 -0.122607D+01
      6  -0.146075D+03  0.319749D+01  0.148985D+02 -0.249093D+00  0.108997D+01
               311           312           313           314           315 
      1  -0.596069D+02  0.212881D+01  0.994164D-01 -0.935683D+01 -0.523733D+01
      2   0.158392D+03 -0.727342D+01 -0.781903D+00  0.374930D+02  0.762598D+01
      3  -0.987848D+02  0.514461D+01  0.682487D+00 -0.281362D+02 -0.238865D+01
      4  -0.990304D+01 -0.335913D+00  0.163436D+01 -0.221796D+00 -0.997698D+00
      5   0.250338D+01 -0.552242D-01  0.155904D+01 -0.142850D+01  0.407616D+00
      6  -0.469858D+02  0.604885D+00 -0.106669D+01  0.130271D+02 -0.686806D+01
               316           317           318           319           320 
      1  -0.349226D+01 -0.537346D+01  0.107221D+02 -0.823253D+00  0.329696D+02
      2  -0.696484D+01 -0.469292D+01 -0.479330D+01  0.902895D+01 -0.150363D+03
      3   0.104571D+02  0.100664D+02 -0.592883D+01 -0.820570D+01  0.117394D+03
      4  -0.102736D+02  0.409644D+02 -0.445923D+02  0.684886D+01 -0.822071D+01
      5   0.113173D+02 -0.415726D+02  0.549977D+02 -0.134153D+02 -0.114733D+02
      6  -0.577314D+02  0.224731D+02  0.109284D+01  0.541942D+01  0.387885D+02
               321           322           323           324           325 
      1   0.301646D+02  0.723345D+01  0.388580D+02  0.661130D+01  0.102957D+01
      2   0.620114D+02  0.391290D+01 -0.158059D+03  0.239326D+02  0.775308D+00
      3  -0.921761D+02 -0.111464D+02  0.119201D+03 -0.305439D+02 -0.180488D+01
      4   0.225832D+01 -0.431600D+02 -0.327144D+01  0.744033D+01  0.402493D+00
      5  -0.402048D+01  0.361985D+02 -0.170120D+02 -0.705680D+01 -0.212325D+00
      6   0.207838D+03  0.677397D+01  0.194177D+03  0.502877D+02  0.581002D+01
               326           327           328           329           330 
      1   0.435554D+01 -0.658410D+01  0.285510D+01 -0.321646D+02  0.332173D+02
      2   0.243972D+01  0.433729D+00 -0.161510D+01  0.202888D+02 -0.172853D+02
      3  -0.679526D+01  0.615037D+01 -0.123999D+01  0.118758D+02 -0.159319D+02
      4  -0.290743D+01  0.569395D+01  0.500963D+01 -0.536691D+01  0.420312D+01
      5   0.456905D+01 -0.591303D+01 -0.306627D+01  0.833902D+01 -0.509966D+01
      6   0.291861D+01 -0.105667D+02  0.597967D+01 -0.842632D+02  0.615680D+02
               331           332           333           334           335 
      1  -0.459386D+01  0.427008D+02 -0.604244D+02  0.569359D+01  0.527854D+01
      2  -0.919137D+00 -0.259059D+01 -0.111645D+02 -0.261930D+02 -0.220033D+02
      3   0.551300D+01 -0.401102D+02  0.715889D+02  0.204994D+02  0.167247D+02
      4  -0.478596D+01  0.599606D+01 -0.804952D+01 -0.177253D+01  0.199158D+02
      5   0.780319D+01 -0.921061D+01  0.125741D+02  0.678516D+01 -0.451724D+02
      6  -0.103054D+02  0.909745D+02 -0.115301D+03 -0.390043D+02  0.828140D+02
               336           337           338           339           340 
      1   0.113916D+02  0.471690D+01 -0.395297D+02 -0.151758D+02 -0.214412D+00
      2   0.760347D+01 -0.146350D+02  0.171794D+03 -0.117792D+03  0.556356D+01
      3  -0.189951D+02  0.991807D+01 -0.132264D+03  0.132968D+03 -0.534915D+01
      4  -0.358547D+02 -0.177311D+02  0.863876D+00 -0.767205D+01 -0.962102D+00
      5   0.642103D+02  0.324124D+02  0.427133D+02  0.827603D+01  0.129628D+02
      6   0.130982D+02 -0.487515D+01 -0.325351D+03 -0.179800D+03 -0.812476D+01
               341           342           343           344           345 
      1   0.753275D+02  0.380337D+01  0.104269D+01 -0.643688D-01 -0.372272D+01
      2  -0.894113D+02  0.183173D+01 -0.624201D+00  0.588579D+00 -0.247436D+01
      3   0.140838D+02 -0.563509D+01 -0.418491D+00 -0.524210D+00  0.619709D+01
      4  -0.584544D+01  0.582040D+00  0.686825D+00 -0.277170D+01  0.540507D+01
      5  -0.190788D+02 -0.177676D+01 -0.148114D+01  0.117552D+02 -0.668222D+01
      6   0.197350D+03  0.277575D+02  0.896982D+01 -0.169105D+02 -0.161640D+00
               346           347           348           349           350 
      1  -0.295569D+00 -0.322320D+01 -0.469138D+01 -0.655332D+00 -0.884902D+00
      2  -0.156710D+01 -0.722229D+01 -0.193846D+02 -0.307378D+01 -0.635669D+01
      3   0.186267D+01  0.104455D+02  0.240760D+02  0.372911D+01  0.724159D+01
      4   0.174518D+01  0.599342D+00  0.131459D+01 -0.430878D-01  0.416971D+00
      5   0.123270D+01  0.321223D+00  0.196282D+01  0.611740D+01 -0.201793D+01
      6   0.105677D+01  0.333142D+01  0.324303D+01 -0.137356D+01  0.205163D+02
               351 
      1  -0.181729D+02
      2  -0.435385D+02
      3   0.617115D+02
      4   0.193702D+00
      5   0.578697D+01
      6  -0.832839D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Sep  6 21:56:06 2021, MaxMem=  8589934592 cpu:          283686.1 elap:           35464.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A)
                 (B)
       Virtual   (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
                 (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B)
                 (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
                 (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
                 (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
                 (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B)
                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
                 (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
                 (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A)
                 (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B)
                 (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A)
                 (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
                 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B)
                 (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
                 (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B)
                 (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B)
                 (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B)
                 (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
                 (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
                 (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A)
                 (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B)
                 (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B)
                 (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -299.82785 -35.76598 -31.20073 -31.19894 -31.16850
 Alpha  occ. eigenvalues --  -14.35294 -14.35294 -14.32829 -14.32829 -10.24457
 Alpha  occ. eigenvalues --  -10.24456 -10.23465 -10.23446 -10.20097 -10.20097
 Alpha  occ. eigenvalues --  -10.19963 -10.19943 -10.19686 -10.19685 -10.19175
 Alpha  occ. eigenvalues --  -10.19175 -10.17393 -10.17393 -10.16203 -10.16202
 Alpha  occ. eigenvalues --   -4.00106  -2.60726  -2.60299  -2.55273  -0.97521
 Alpha  occ. eigenvalues --   -0.96109  -0.94152  -0.92440  -0.85370  -0.78789
 Alpha  occ. eigenvalues --   -0.77660  -0.75226  -0.74955  -0.73180  -0.71302
 Alpha  occ. eigenvalues --   -0.66578  -0.65421  -0.60621  -0.60487  -0.58539
 Alpha  occ. eigenvalues --   -0.57306  -0.56260  -0.53526  -0.52968  -0.52481
 Alpha  occ. eigenvalues --   -0.51299  -0.51104  -0.49518  -0.48037  -0.47460
 Alpha  occ. eigenvalues --   -0.44669  -0.43262  -0.43190  -0.41930  -0.41707
 Alpha  occ. eigenvalues --   -0.40814  -0.40045  -0.38866  -0.38746  -0.38393
 Alpha  occ. eigenvalues --   -0.38223  -0.37959  -0.37840  -0.36856  -0.36438
 Alpha  occ. eigenvalues --   -0.34867  -0.34801  -0.33874  -0.33823  -0.32186
 Alpha  occ. eigenvalues --   -0.31046  -0.30768  -0.28430  -0.26923  -0.26237
 Alpha  occ. eigenvalues --   -0.23409  -0.23018  -0.21778  -0.20148  -0.19912
 Alpha virt. eigenvalues --   -0.06445  -0.04423  -0.03761  -0.01942  -0.00974
 Alpha virt. eigenvalues --   -0.00673  -0.00064   0.00774   0.01032   0.01527
 Alpha virt. eigenvalues --    0.01969   0.02258   0.02402   0.02612   0.03362
 Alpha virt. eigenvalues --    0.03554   0.03881   0.04276   0.04329   0.05077
 Alpha virt. eigenvalues --    0.05228   0.05592   0.05666   0.05755   0.06021
 Alpha virt. eigenvalues --    0.06228   0.06508   0.06921   0.07189   0.07712
 Alpha virt. eigenvalues --    0.07836   0.07868   0.08093   0.08345   0.08439
 Alpha virt. eigenvalues --    0.08836   0.08858   0.09286   0.09394   0.09417
 Alpha virt. eigenvalues --    0.09735   0.10145   0.10238   0.10449   0.10552
 Alpha virt. eigenvalues --    0.11079   0.11245   0.11324   0.11445   0.11570
 Alpha virt. eigenvalues --    0.12126   0.12237   0.12448   0.12836   0.13040
 Alpha virt. eigenvalues --    0.13209   0.13659   0.13715   0.13842   0.13885
 Alpha virt. eigenvalues --    0.13973   0.14138   0.14437   0.14682   0.14951
 Alpha virt. eigenvalues --    0.15048   0.15319   0.15604   0.16061   0.16975
 Alpha virt. eigenvalues --    0.17116   0.17364   0.17562   0.18085   0.18386
 Alpha virt. eigenvalues --    0.18677   0.18776   0.19530   0.19708   0.19799
 Alpha virt. eigenvalues --    0.20137   0.20171   0.20296   0.20591   0.20985
 Alpha virt. eigenvalues --    0.21259   0.21561   0.22054   0.22162   0.22638
 Alpha virt. eigenvalues --    0.22711   0.23093   0.23191   0.23480   0.23778
 Alpha virt. eigenvalues --    0.23831   0.23920   0.24297   0.24589   0.24596
 Alpha virt. eigenvalues --    0.25273   0.25455   0.25572   0.26107   0.26142
 Alpha virt. eigenvalues --    0.26461   0.26696   0.26805   0.27243   0.27427
 Alpha virt. eigenvalues --    0.27628   0.27887   0.27929   0.28448   0.28520
 Alpha virt. eigenvalues --    0.28745   0.29159   0.29229   0.29323   0.29744
 Alpha virt. eigenvalues --    0.29847   0.30425   0.30439   0.30675   0.31133
 Alpha virt. eigenvalues --    0.31369   0.31500   0.31842   0.32213   0.32438
 Alpha virt. eigenvalues --    0.32614   0.32859   0.32896   0.33104   0.33738
 Alpha virt. eigenvalues --    0.33795   0.34350   0.34638   0.35154   0.35551
 Alpha virt. eigenvalues --    0.35580   0.35939   0.35973   0.36497   0.36543
 Alpha virt. eigenvalues --    0.37296   0.37312   0.38086   0.38166   0.38664
 Alpha virt. eigenvalues --    0.38914   0.39503   0.39779   0.40259   0.40441
 Alpha virt. eigenvalues --    0.40575   0.41181   0.41683   0.41979   0.42241
 Alpha virt. eigenvalues --    0.42547   0.42909   0.42931   0.43316   0.43587
 Alpha virt. eigenvalues --    0.43657   0.44144   0.44585   0.45071   0.45284
 Alpha virt. eigenvalues --    0.45399   0.46062   0.46320   0.46927   0.47037
 Alpha virt. eigenvalues --    0.47364   0.47483   0.48501   0.48648   0.48804
 Alpha virt. eigenvalues --    0.49073   0.49487   0.49537   0.50230   0.50448
 Alpha virt. eigenvalues --    0.50670   0.51159   0.51551   0.51696   0.52349
 Alpha virt. eigenvalues --    0.52370   0.52791   0.52909   0.53328   0.53363
 Alpha virt. eigenvalues --    0.54182   0.54262   0.54970   0.55035   0.55279
 Alpha virt. eigenvalues --    0.55509   0.55609   0.55924   0.55976   0.57284
 Alpha virt. eigenvalues --    0.57595   0.57964   0.58067   0.58549   0.59002
 Alpha virt. eigenvalues --    0.59258   0.59678   0.59975   0.60250   0.60553
 Alpha virt. eigenvalues --    0.60688   0.61464   0.61516   0.62028   0.62142
 Alpha virt. eigenvalues --    0.62582   0.62924   0.62989   0.63110   0.64051
 Alpha virt. eigenvalues --    0.64298   0.64588   0.64696   0.65526   0.66031
 Alpha virt. eigenvalues --    0.66250   0.66626   0.66920   0.67065   0.67121
 Alpha virt. eigenvalues --    0.67694   0.68018   0.68610   0.68894   0.69192
 Alpha virt. eigenvalues --    0.69615   0.70002   0.70191   0.70963   0.71182
 Alpha virt. eigenvalues --    0.72385   0.72391   0.72932   0.73123   0.73169
 Alpha virt. eigenvalues --    0.73797   0.73926   0.74807   0.74833   0.75265
 Alpha virt. eigenvalues --    0.75852   0.75923   0.76232   0.76766   0.77030
 Alpha virt. eigenvalues --    0.77340   0.77414   0.77840   0.78259   0.78711
 Alpha virt. eigenvalues --    0.79109   0.79169   0.79605   0.80512   0.80719
 Alpha virt. eigenvalues --    0.81024   0.81083   0.81337   0.81411   0.82332
 Alpha virt. eigenvalues --    0.82900   0.83171   0.83377   0.84195   0.84487
 Alpha virt. eigenvalues --    0.85247   0.85332   0.85547   0.85940   0.86335
 Alpha virt. eigenvalues --    0.87057   0.87116   0.88206   0.88429   0.88889
 Alpha virt. eigenvalues --    0.89044   0.89547   0.89962   0.90558   0.90625
 Alpha virt. eigenvalues --    0.91101   0.91640   0.91849   0.92566   0.93294
 Alpha virt. eigenvalues --    0.94122   0.94543   0.95381   0.95822   0.97130
 Alpha virt. eigenvalues --    0.98419   0.98705   0.99652   1.00311   1.00920
 Alpha virt. eigenvalues --    1.00948   1.01852   1.02198   1.02222   1.03961
 Alpha virt. eigenvalues --    1.04082   1.05096   1.05816   1.06850   1.07121
 Alpha virt. eigenvalues --    1.08098   1.08482   1.08798   1.09460   1.11095
 Alpha virt. eigenvalues --    1.11834   1.12187   1.12821   1.13304   1.14560
 Alpha virt. eigenvalues --    1.15346   1.16249   1.16296   1.17304   1.18005
 Alpha virt. eigenvalues --    1.18099   1.18233   1.19949   1.20350   1.20740
 Alpha virt. eigenvalues --    1.20772   1.21261   1.22091   1.23506   1.24649
 Alpha virt. eigenvalues --    1.25690   1.25839   1.27167   1.27959   1.28795
 Alpha virt. eigenvalues --    1.30202   1.30414   1.32184   1.32382   1.33573
 Alpha virt. eigenvalues --    1.34011   1.35177   1.36199   1.36906   1.36968
 Alpha virt. eigenvalues --    1.37666   1.38940   1.39611   1.40036   1.40362
 Alpha virt. eigenvalues --    1.40504   1.42181   1.43496   1.44197   1.44805
 Alpha virt. eigenvalues --    1.45799   1.45913   1.46716   1.47369   1.48577
 Alpha virt. eigenvalues --    1.49740   1.50082   1.50230   1.51406   1.51808
 Alpha virt. eigenvalues --    1.52168   1.53606   1.54107   1.54199   1.54685
 Alpha virt. eigenvalues --    1.55193   1.55762   1.57391   1.57940   1.58414
 Alpha virt. eigenvalues --    1.59190   1.59937   1.60338   1.61466   1.61828
 Alpha virt. eigenvalues --    1.62194   1.62801   1.62922   1.63419   1.63768
 Alpha virt. eigenvalues --    1.64470   1.65245   1.66604   1.67315   1.67440
 Alpha virt. eigenvalues --    1.67842   1.68488   1.69630   1.69706   1.70326
 Alpha virt. eigenvalues --    1.70414   1.71279   1.71958   1.72949   1.73371
 Alpha virt. eigenvalues --    1.73664   1.74423   1.75485   1.75900   1.76913
 Alpha virt. eigenvalues --    1.78133   1.78276   1.79061   1.79450   1.80211
 Alpha virt. eigenvalues --    1.80391   1.80723   1.81832   1.82155   1.82475
 Alpha virt. eigenvalues --    1.82694   1.83634   1.83882   1.86919   1.87607
 Alpha virt. eigenvalues --    1.87998   1.88325   1.88457   1.88853   1.89121
 Alpha virt. eigenvalues --    1.89346   1.90442   1.90995   1.92080   1.92740
 Alpha virt. eigenvalues --    1.93002   1.93950   1.94368   1.95110   1.95124
 Alpha virt. eigenvalues --    1.96227   1.96469   1.97524   1.98197   1.98589
 Alpha virt. eigenvalues --    1.98951   1.99742   2.00150   2.00545   2.00709
 Alpha virt. eigenvalues --    2.01787   2.02415   2.03204   2.04763   2.05661
 Alpha virt. eigenvalues --    2.05844   2.06265   2.06440   2.06790   2.07908
 Alpha virt. eigenvalues --    2.08416   2.09549   2.10318   2.11105   2.11933
 Alpha virt. eigenvalues --    2.13008   2.13201   2.15088   2.15398   2.15833
 Alpha virt. eigenvalues --    2.16881   2.17693   2.17837   2.19908   2.20805
 Alpha virt. eigenvalues --    2.22421   2.24595   2.24762   2.26374   2.27711
 Alpha virt. eigenvalues --    2.28722   2.28894   2.31016   2.32234   2.32937
 Alpha virt. eigenvalues --    2.33344   2.33586   2.33610   2.34481   2.35284
 Alpha virt. eigenvalues --    2.37080   2.37488   2.38475   2.39728   2.40379
 Alpha virt. eigenvalues --    2.41360   2.42873   2.43235   2.45423   2.46228
 Alpha virt. eigenvalues --    2.47025   2.49133   2.49740   2.51029   2.52324
 Alpha virt. eigenvalues --    2.52792   2.52813   2.54883   2.55030   2.55889
 Alpha virt. eigenvalues --    2.56417   2.57508   2.58229   2.59275   2.60220
 Alpha virt. eigenvalues --    2.60393   2.61484   2.62515   2.63107   2.63129
 Alpha virt. eigenvalues --    2.64085   2.64148   2.66883   2.67233   2.68279
 Alpha virt. eigenvalues --    2.68413   2.69632   2.69758   2.70502   2.72700
 Alpha virt. eigenvalues --    2.73962   2.74490   2.75950   2.76402   2.78657
 Alpha virt. eigenvalues --    2.79936   2.81562   2.81951   2.84418   2.84800
 Alpha virt. eigenvalues --    2.86099   2.88380   2.88829   2.92760   2.93135
 Alpha virt. eigenvalues --    2.95621   2.97250   2.99224   3.00106   3.03139
 Alpha virt. eigenvalues --    3.04926   3.08226   3.09476   3.10222   3.13180
 Alpha virt. eigenvalues --    3.15872   3.20267   3.22497   3.27350   3.29245
 Alpha virt. eigenvalues --    3.30317   3.34434   3.39924   3.40487   3.45093
 Alpha virt. eigenvalues --    3.51947   3.53349   3.59017   3.62440   3.67351
 Alpha virt. eigenvalues --    3.80890   3.83872   4.00191   4.04741   4.07856
 Alpha virt. eigenvalues --    4.16213   4.19431   4.33000   4.50210   5.30528
 Alpha virt. eigenvalues --    5.44008   5.51700   5.58720   5.66982   6.00519
 Alpha virt. eigenvalues --    6.14581
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  Ni  65.154498  -1.120791   0.406885   0.406885  -1.120791  -6.703370
     2  N   -1.120791   8.646100  -1.009684   0.344014  -0.272573   0.325513
     3  N    0.406885  -1.009684  12.622991  -1.048266   0.344014   0.123336
     4  N    0.406885   0.344014  -1.048266  12.622991  -1.009684   0.430805
     5  N   -1.120791  -0.272573   0.344014  -1.009684   8.646100  -0.239400
     6  C   -6.703370   0.325513   0.123336   0.430805  -0.239400  21.272557
     7  H    0.559841  -0.301757  -0.114232   0.018008  -0.010588  -1.119102
     8  C    3.367758   0.167272  -0.305038  -0.121994   0.189119 -10.390140
     9  H   -0.154948  -0.179182   0.005099  -0.002490  -0.001248   0.837491
    10  C   -4.222893  -0.459349   0.278500   0.048343  -0.028745   8.198980
    11  H    0.289617   0.121482  -0.080080   0.005143  -0.000603  -0.658046
    12  C    3.007780   0.413729   0.582054   0.354101  -0.219460  -5.386920
    13  C   -7.587458   0.296561  -2.116105  -1.596401   0.696568  -2.755861
    14  H   -0.167054  -0.049918   0.080865  -0.021350  -0.016012   0.116228
    15  C   -5.372243  -0.645094  -6.423106   3.066783   0.236439   0.192807
    16  H    0.257649  -0.029066   0.005823  -0.649837  -0.038743   0.007468
    17  C    0.227552   0.116465   1.056327   0.562707  -0.041053   0.051330
    18  H   -0.003529  -0.015587   0.108150  -0.069671   0.002575  -0.002037
    19  H   -0.027256  -0.004263  -0.557873   0.021108  -0.006980   0.004108
    20  C   -0.270418   0.004637   0.290734   0.149312  -0.001148  -0.003232
    21  H    0.048790   0.002180   0.000902   0.035785  -0.002802   0.001097
    22  H    0.007526  -0.000464  -0.032807  -0.021448   0.000078  -0.000239
    23  C   -0.270418  -0.001148   0.149312   0.290734   0.004637  -0.004145
    24  H    0.007526   0.000078  -0.021448  -0.032807  -0.000464   0.000114
    25  H    0.048790  -0.002802   0.035785   0.000902   0.002180  -0.001939
    26  C    0.227552  -0.041053   0.562707   1.056327   0.116465  -0.014795
    27  H   -0.027256  -0.006980   0.021108  -0.557873  -0.004263  -0.002448
    28  H   -0.003529   0.002575  -0.069671   0.108150  -0.015587  -0.001082
    29  C   -5.372243   0.236439   3.066783  -6.423106  -0.645094   0.200364
    30  H    0.257649  -0.038743  -0.649837   0.005823  -0.029066   0.003944
    31  C   -7.587458   0.696568  -1.596401  -2.116105   0.296561   0.291045
    32  H   -0.167054  -0.016012  -0.021350   0.080865  -0.049918   0.017673
    33  C    3.007780  -0.219460   0.354101   0.582054   0.413729  -0.293717
    34  C   -4.222893  -0.028745   0.048343   0.278500  -0.459349   0.100565
    35  H    0.289617  -0.000603   0.005143  -0.080080   0.121482  -0.003407
    36  C    3.367758   0.189119  -0.121994  -0.305038   0.167272  -0.034897
    37  H   -0.154948  -0.001248  -0.002490   0.005099  -0.179182   0.030710
    38  C   -6.703370  -0.239400   0.430805   0.123336   0.325513   0.862926
    39  H    0.559841  -0.010588   0.018008  -0.114232  -0.301757  -0.223117
               7          8          9         10         11         12
     1  Ni   0.559841   3.367758  -0.154948  -4.222893   0.289617   3.007780
     2  N   -0.301757   0.167272  -0.179182  -0.459349   0.121482   0.413729
     3  N   -0.114232  -0.305038   0.005099   0.278500  -0.080080   0.582054
     4  N    0.018008  -0.121994  -0.002490   0.048343   0.005143   0.354101
     5  N   -0.010588   0.189119  -0.001248  -0.028745  -0.000603  -0.219460
     6  C   -1.119102 -10.390140   0.837491   8.198980  -0.658046  -5.386920
     7  H    3.511699   0.297755  -0.065445  -0.314793  -0.036295   0.014770
     8  C    0.297755  16.593635  -1.688334  -8.024838   0.753858   4.207074
     9  H   -0.065445  -1.688334   2.396420   0.560252  -0.022420   0.023270
    10  C   -0.314793  -8.024838   0.560252  24.721461  -2.829165 -13.628230
    11  H   -0.036295   0.753858  -0.022420  -2.829165   2.549312   1.968124
    12  C    0.014770   4.207074   0.023270 -13.628230   1.968124  26.112740
    13  C   -0.240765   0.825944   0.038161   0.037277  -0.182048 -12.111551
    14  H    0.026241   0.054233  -0.001805  -0.432429  -0.022869   1.525095
    15  C    0.040124  -0.258216  -0.008209   0.164884  -0.040412   0.971231
    16  H   -0.001579  -0.016883   0.000453  -0.014630  -0.002672  -0.117586
    17  C    0.002894   0.008559  -0.000434   0.096578   0.004793   0.011350
    18  H   -0.001199  -0.009754  -0.000107   0.076122  -0.001396  -0.188097
    19  H    0.000179  -0.006030   0.000003   0.010782   0.000078  -0.100551
    20  C    0.000646   0.009597   0.000086  -0.023681  -0.000022   0.120593
    21  H    0.000156   0.000563  -0.000026   0.000483   0.000227   0.020518
    22  H    0.000043   0.000327   0.000008  -0.003196  -0.000248  -0.001874
    23  C   -0.001026  -0.000002   0.000067  -0.000552  -0.000946  -0.057963
    24  H    0.000010  -0.000047  -0.000000  -0.000160  -0.000012  -0.001500
    25  H   -0.000377   0.000362   0.000008   0.001789  -0.000009   0.000885
    26  C   -0.000457   0.007599   0.000142   0.005532  -0.000149   0.140104
    27  H   -0.000443   0.000485  -0.000007   0.001977  -0.000041  -0.007984
    28  H    0.000500   0.001759   0.000043  -0.002664  -0.000090   0.008960
    29  C   -0.028820   0.049795   0.002431  -0.302378  -0.003636  -1.363835
    30  H   -0.001062  -0.008263   0.000063  -0.010824  -0.000057  -0.021563
    31  C    0.071499  -0.345551  -0.007630   0.317532   0.007121   0.651208
    32  H   -0.007511  -0.010561  -0.000237   0.012440   0.000247  -0.021497
    33  C    0.105750   0.230341  -0.001907  -0.118945  -0.000909  -0.468862
    34  C   -0.022146   0.131676   0.004101  -0.073976  -0.002191  -0.118945
    35  H    0.000870   0.003576   0.000096  -0.002191  -0.000066  -0.000909
    36  C    0.045006  -0.384852  -0.007648   0.131676   0.003576   0.230341
    37  H   -0.000016  -0.007648  -0.000104   0.004101   0.000096  -0.001907
    38  C   -0.223117  -0.034897   0.030710   0.100565  -0.003407  -0.293717
    39  H   -0.307282   0.045006  -0.000016  -0.022146   0.000870   0.105750
              13         14         15         16         17         18
     1  Ni  -7.587458  -0.167054  -5.372243   0.257649   0.227552  -0.003529
     2  N    0.296561  -0.049918  -0.645094  -0.029066   0.116465  -0.015587
     3  N   -2.116105   0.080865  -6.423106   0.005823   1.056327   0.108150
     4  N   -1.596401  -0.021350   3.066783  -0.649837   0.562707  -0.069671
     5  N    0.696568  -0.016012   0.236439  -0.038743  -0.041053   0.002575
     6  C   -2.755861   0.116228   0.192807   0.007468   0.051330  -0.002037
     7  H   -0.240765   0.026241   0.040124  -0.001579   0.002894  -0.001199
     8  C    0.825944   0.054233  -0.258216  -0.016883   0.008559  -0.009754
     9  H    0.038161  -0.001805  -0.008209   0.000453  -0.000434  -0.000107
    10  C    0.037277  -0.432429   0.164884  -0.014630   0.096578   0.076122
    11  H   -0.182048  -0.022869  -0.040412  -0.002672   0.004793  -0.001396
    12  C  -12.111551   1.525095   0.971231  -0.117586   0.011350  -0.188097
    13  C   33.086036  -3.061641  -1.741352   0.238990  -0.969173   0.399421
    14  H   -3.061641   3.577096   0.530160   0.028162   0.023627  -0.215986
    15  C   -1.741352   0.530160  37.043956  -2.256916  -2.940731  -0.250442
    16  H    0.238990   0.028162  -2.256916   3.567577  -0.155958  -0.151071
    17  C   -0.969173   0.023627  -2.940731  -0.155958   8.618384  -1.166619
    18  H    0.399421  -0.215986  -0.250442  -0.151071  -1.166619   3.063377
    19  H    0.232415  -0.025716   1.100959   0.205040  -0.511788  -0.651643
    20  C   -0.361173  -0.011188  -1.192645  -0.186598   0.290085   0.083918
    21  H   -0.079461   0.002523   0.065810  -0.014696   0.068207  -0.220140
    22  H    0.020000   0.014484   0.312071   0.030138   0.267586  -0.054453
    23  C    0.301134   0.026885   0.026790   0.017451  -0.238598   0.072709
    24  H    0.002977  -0.003386   0.048467   0.010078   0.021358   0.013617
    25  H    0.007903  -0.001114  -0.306191  -0.026896   0.080276   0.029419
    26  C   -0.163151  -0.012972  -0.571283  -0.315668  -0.012998   0.089455
    27  H    0.028324   0.001374  -0.653969   0.078406  -0.067504   0.032867
    28  H   -0.023833   0.003113   0.600044   0.039963   0.089455  -0.021985
    29  C    1.728263   0.104537 -17.779266   1.082443  -0.571283   0.600044
    30  H    0.028814   0.008159   1.082443   0.282916  -0.315668   0.039963
    31  C   -0.797861  -0.027197   1.728263   0.028814  -0.163151  -0.023833
    32  H   -0.027197  -0.004970   0.104537   0.008159  -0.012972   0.003113
    33  C    0.651208  -0.021497  -1.363835  -0.021563   0.140104   0.008960
    34  C    0.317532   0.012440  -0.302378  -0.010824   0.005532  -0.002664
    35  H    0.007121   0.000247  -0.003636  -0.000057  -0.000149  -0.000090
    36  C   -0.345551  -0.010561   0.049795  -0.008263   0.007599   0.001759
    37  H   -0.007630  -0.000237   0.002431   0.000063   0.000142   0.000043
    38  C    0.291045   0.017673   0.200364   0.003944  -0.014795  -0.001082
    39  H    0.071499  -0.007511  -0.028820  -0.001062  -0.000457   0.000500
              19         20         21         22         23         24
     1  Ni  -0.027256  -0.270418   0.048790   0.007526  -0.270418   0.007526
     2  N   -0.004263   0.004637   0.002180  -0.000464  -0.001148   0.000078
     3  N   -0.557873   0.290734   0.000902  -0.032807   0.149312  -0.021448
     4  N    0.021108   0.149312   0.035785  -0.021448   0.290734  -0.032807
     5  N   -0.006980  -0.001148  -0.002802   0.000078   0.004637  -0.000464
     6  C    0.004108  -0.003232   0.001097  -0.000239  -0.004145   0.000114
     7  H    0.000179   0.000646   0.000156   0.000043  -0.001026   0.000010
     8  C   -0.006030   0.009597   0.000563   0.000327  -0.000002  -0.000047
     9  H    0.000003   0.000086  -0.000026   0.000008   0.000067  -0.000000
    10  C    0.010782  -0.023681   0.000483  -0.003196  -0.000552  -0.000160
    11  H    0.000078  -0.000022   0.000227  -0.000248  -0.000946  -0.000012
    12  C   -0.100551   0.120593   0.020518  -0.001874  -0.057963  -0.001500
    13  C    0.232415  -0.361173  -0.079461   0.020000   0.301134   0.002977
    14  H   -0.025716  -0.011188   0.002523   0.014484   0.026885  -0.003386
    15  C    1.100959  -1.192645   0.065810   0.312071   0.026790   0.048467
    16  H    0.205040  -0.186598  -0.014696   0.030138   0.017451   0.010078
    17  C   -0.511788   0.290085   0.068207   0.267586  -0.238598   0.021358
    18  H   -0.651643   0.083918  -0.220140  -0.054453   0.072709   0.013617
    19  H    2.671325  -0.151481   0.132433  -0.160970  -0.020622   0.009578
    20  C   -0.151481   7.175287  -0.162369  -0.964180  -0.265927   0.298708
    21  H    0.132433  -0.162369   2.371154  -0.510059  -0.047449  -0.185385
    22  H   -0.160970  -0.964180  -0.510059   2.379833   0.298708  -0.007912
    23  C   -0.020622  -0.265927  -0.047449   0.298708   7.175287  -0.964180
    24  H    0.009578   0.298708  -0.185385  -0.007912  -0.964180   2.379833
    25  H   -0.038440  -0.047449   0.150342  -0.185385  -0.162369  -0.510059
    26  C   -0.067504  -0.238598   0.080276   0.021358   0.290085   0.267586
    27  H   -0.035717  -0.020622  -0.038440   0.009578  -0.151481  -0.160970
    28  H    0.032867   0.072709   0.029419   0.013617   0.083918  -0.054453
    29  C   -0.653969   0.026790  -0.306191   0.048467  -1.192645   0.312071
    30  H    0.078406   0.017451  -0.026896   0.010078  -0.186598   0.030138
    31  C    0.028324   0.301134   0.007903   0.002977  -0.361173   0.020000
    32  H    0.001374   0.026885  -0.001114  -0.003386  -0.011188   0.014484
    33  C   -0.007984  -0.057963   0.000885  -0.001500   0.120593  -0.001874
    34  C    0.001977  -0.000552   0.001789  -0.000160  -0.023681  -0.003196
    35  H   -0.000041  -0.000946  -0.000009  -0.000012  -0.000022  -0.000248
    36  C    0.000485  -0.000002   0.000362  -0.000047   0.009597   0.000327
    37  H   -0.000007   0.000067   0.000008  -0.000000   0.000086   0.000008
    38  C   -0.002448  -0.004145  -0.001939   0.000114  -0.003232  -0.000239
    39  H   -0.000443  -0.001026  -0.000377   0.000010   0.000646   0.000043
              25         26         27         28         29         30
     1  Ni   0.048790   0.227552  -0.027256  -0.003529  -5.372243   0.257649
     2  N   -0.002802  -0.041053  -0.006980   0.002575   0.236439  -0.038743
     3  N    0.035785   0.562707   0.021108  -0.069671   3.066783  -0.649837
     4  N    0.000902   1.056327  -0.557873   0.108150  -6.423106   0.005823
     5  N    0.002180   0.116465  -0.004263  -0.015587  -0.645094  -0.029066
     6  C   -0.001939  -0.014795  -0.002448  -0.001082   0.200364   0.003944
     7  H   -0.000377  -0.000457  -0.000443   0.000500  -0.028820  -0.001062
     8  C    0.000362   0.007599   0.000485   0.001759   0.049795  -0.008263
     9  H    0.000008   0.000142  -0.000007   0.000043   0.002431   0.000063
    10  C    0.001789   0.005532   0.001977  -0.002664  -0.302378  -0.010824
    11  H   -0.000009  -0.000149  -0.000041  -0.000090  -0.003636  -0.000057
    12  C    0.000885   0.140104  -0.007984   0.008960  -1.363835  -0.021563
    13  C    0.007903  -0.163151   0.028324  -0.023833   1.728263   0.028814
    14  H   -0.001114  -0.012972   0.001374   0.003113   0.104537   0.008159
    15  C   -0.306191  -0.571283  -0.653969   0.600044 -17.779266   1.082443
    16  H   -0.026896  -0.315668   0.078406   0.039963   1.082443   0.282916
    17  C    0.080276  -0.012998  -0.067504   0.089455  -0.571283  -0.315668
    18  H    0.029419   0.089455   0.032867  -0.021985   0.600044   0.039963
    19  H   -0.038440  -0.067504  -0.035717   0.032867  -0.653969   0.078406
    20  C   -0.047449  -0.238598  -0.020622   0.072709   0.026790   0.017451
    21  H    0.150342   0.080276  -0.038440   0.029419  -0.306191  -0.026896
    22  H   -0.185385   0.021358   0.009578   0.013617   0.048467   0.010078
    23  C   -0.162369   0.290085  -0.151481   0.083918  -1.192645  -0.186598
    24  H   -0.510059   0.267586  -0.160970  -0.054453   0.312071   0.030138
    25  H    2.371154   0.068207   0.132433  -0.220140   0.065810  -0.014696
    26  C    0.068207   8.618384  -0.511788  -1.166619  -2.940731  -0.155958
    27  H    0.132433  -0.511788   2.671325  -0.651643   1.100959   0.205040
    28  H   -0.220140  -1.166619  -0.651643   3.063377  -0.250442  -0.151071
    29  C    0.065810  -2.940731   1.100959  -0.250442  37.043956  -2.256916
    30  H   -0.014696  -0.155958   0.205040  -0.151071  -2.256916   3.567577
    31  C   -0.079461  -0.969173   0.232415   0.399421  -1.741352   0.238990
    32  H    0.002523   0.023627  -0.025716  -0.215986   0.530160   0.028162
    33  C    0.020518   0.011350  -0.100551  -0.188097   0.971231  -0.117586
    34  C    0.000483   0.096578   0.010782   0.076122   0.164884  -0.014630
    35  H    0.000227   0.004793   0.000078  -0.001396  -0.040412  -0.002672
    36  C    0.000563   0.008559  -0.006030  -0.009754  -0.258216  -0.016883
    37  H   -0.000026  -0.000434   0.000003  -0.000107  -0.008209   0.000453
    38  C    0.001097   0.051330   0.004108  -0.002037   0.192807   0.007468
    39  H    0.000156   0.002894   0.000179  -0.001199   0.040124  -0.001579
              31         32         33         34         35         36
     1  Ni  -7.587458  -0.167054   3.007780  -4.222893   0.289617   3.367758
     2  N    0.696568  -0.016012  -0.219460  -0.028745  -0.000603   0.189119
     3  N   -1.596401  -0.021350   0.354101   0.048343   0.005143  -0.121994
     4  N   -2.116105   0.080865   0.582054   0.278500  -0.080080  -0.305038
     5  N    0.296561  -0.049918   0.413729  -0.459349   0.121482   0.167272
     6  C    0.291045   0.017673  -0.293717   0.100565  -0.003407  -0.034897
     7  H    0.071499  -0.007511   0.105750  -0.022146   0.000870   0.045006
     8  C   -0.345551  -0.010561   0.230341   0.131676   0.003576  -0.384852
     9  H   -0.007630  -0.000237  -0.001907   0.004101   0.000096  -0.007648
    10  C    0.317532   0.012440  -0.118945  -0.073976  -0.002191   0.131676
    11  H    0.007121   0.000247  -0.000909  -0.002191  -0.000066   0.003576
    12  C    0.651208  -0.021497  -0.468862  -0.118945  -0.000909   0.230341
    13  C   -0.797861  -0.027197   0.651208   0.317532   0.007121  -0.345551
    14  H   -0.027197  -0.004970  -0.021497   0.012440   0.000247  -0.010561
    15  C    1.728263   0.104537  -1.363835  -0.302378  -0.003636   0.049795
    16  H    0.028814   0.008159  -0.021563  -0.010824  -0.000057  -0.008263
    17  C   -0.163151  -0.012972   0.140104   0.005532  -0.000149   0.007599
    18  H   -0.023833   0.003113   0.008960  -0.002664  -0.000090   0.001759
    19  H    0.028324   0.001374  -0.007984   0.001977  -0.000041   0.000485
    20  C    0.301134   0.026885  -0.057963  -0.000552  -0.000946  -0.000002
    21  H    0.007903  -0.001114   0.000885   0.001789  -0.000009   0.000362
    22  H    0.002977  -0.003386  -0.001500  -0.000160  -0.000012  -0.000047
    23  C   -0.361173  -0.011188   0.120593  -0.023681  -0.000022   0.009597
    24  H    0.020000   0.014484  -0.001874  -0.003196  -0.000248   0.000327
    25  H   -0.079461   0.002523   0.020518   0.000483   0.000227   0.000563
    26  C   -0.969173   0.023627   0.011350   0.096578   0.004793   0.008559
    27  H    0.232415  -0.025716  -0.100551   0.010782   0.000078  -0.006030
    28  H    0.399421  -0.215986  -0.188097   0.076122  -0.001396  -0.009754
    29  C   -1.741352   0.530160   0.971231   0.164884  -0.040412  -0.258216
    30  H    0.238990   0.028162  -0.117586  -0.014630  -0.002672  -0.016883
    31  C   33.086036  -3.061641 -12.111551   0.037277  -0.182048   0.825944
    32  H   -3.061641   3.577096   1.525095  -0.432429  -0.022869   0.054233
    33  C  -12.111551   1.525095  26.112740 -13.628230   1.968124   4.207074
    34  C    0.037277  -0.432429 -13.628230  24.721461  -2.829165  -8.024838
    35  H   -0.182048  -0.022869   1.968124  -2.829165   2.549312   0.753858
    36  C    0.825944   0.054233   4.207074  -8.024838   0.753858  16.593635
    37  H    0.038161  -0.001805   0.023270   0.560252  -0.022420  -1.688334
    38  C   -2.755861   0.116228  -5.386920   8.198980  -0.658046 -10.390140
    39  H   -0.240765   0.026241   0.014770  -0.314793  -0.036295   0.297755
              37         38         39
     1  Ni  -0.154948  -6.703370   0.559841
     2  N   -0.001248  -0.239400  -0.010588
     3  N   -0.002490   0.430805   0.018008
     4  N    0.005099   0.123336  -0.114232
     5  N   -0.179182   0.325513  -0.301757
     6  C    0.030710   0.862926  -0.223117
     7  H   -0.000016  -0.223117  -0.307282
     8  C   -0.007648  -0.034897   0.045006
     9  H   -0.000104   0.030710  -0.000016
    10  C    0.004101   0.100565  -0.022146
    11  H    0.000096  -0.003407   0.000870
    12  C   -0.001907  -0.293717   0.105750
    13  C   -0.007630   0.291045   0.071499
    14  H   -0.000237   0.017673  -0.007511
    15  C    0.002431   0.200364  -0.028820
    16  H    0.000063   0.003944  -0.001062
    17  C    0.000142  -0.014795  -0.000457
    18  H    0.000043  -0.001082   0.000500
    19  H   -0.000007  -0.002448  -0.000443
    20  C    0.000067  -0.004145  -0.001026
    21  H    0.000008  -0.001939  -0.000377
    22  H   -0.000000   0.000114   0.000010
    23  C    0.000086  -0.003232   0.000646
    24  H    0.000008  -0.000239   0.000043
    25  H   -0.000026   0.001097   0.000156
    26  C   -0.000434   0.051330   0.002894
    27  H    0.000003   0.004108   0.000179
    28  H   -0.000107  -0.002037  -0.001199
    29  C   -0.008209   0.192807   0.040124
    30  H    0.000453   0.007468  -0.001579
    31  C    0.038161  -2.755861  -0.240765
    32  H   -0.001805   0.116228   0.026241
    33  C    0.023270  -5.386920   0.014770
    34  C    0.560252   8.198980  -0.314793
    35  H   -0.022420  -0.658046  -0.036295
    36  C   -1.688334 -10.390140   0.297755
    37  H    2.396420   0.837491  -0.065445
    38  C    0.837491  21.272557  -1.119102
    39  H   -0.065445  -1.119102   3.511699
 Mulliken charges:
               1
     1  Ni  -2.241372
     2  N    0.131779
     3  N    0.572608
     4  N    0.572608
     5  N    0.131779
     6  C    0.768830
     7  H   -0.897979
     8  C    0.666751
     9  H   -0.756704
    10  C    1.746510
    11  H   -0.816755
    12  C   -0.356728
    13  C    0.861016
    14  H   -1.037731
    15  C    0.570384
    16  H   -0.872969
    17  C    1.432417
    18  H   -0.574627
    19  H   -0.499718
    20  C    1.096724
    21  H   -0.424460
    22  H   -0.488663
    23  C    1.096724
    24  H   -0.488663
    25  H   -0.424460
    26  C    1.432417
    27  H   -0.499718
    28  H   -0.574627
    29  C    0.570384
    30  H   -0.872969
    31  C    0.861016
    32  H   -1.037731
    33  C   -0.356728
    34  C    1.746510
    35  H   -0.816755
    36  C    0.666751
    37  H   -0.756704
    38  C    0.768830
    39  H   -0.897979
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Ni  -2.241372
     2  N    0.131779
     3  N    0.572608
     4  N    0.572608
     5  N    0.131779
     6  C   -0.129149
     8  C   -0.089953
    10  C    0.929755
    12  C   -0.356728
    13  C   -0.176715
    15  C   -0.302585
    17  C    0.358072
    20  C    0.183601
    23  C    0.183601
    26  C    0.358072
    29  C   -0.302585
    31  C   -0.176715
    33  C   -0.356728
    34  C    0.929755
    36  C   -0.089953
    38  C   -0.129149
 Electronic spatial extent (au):  <R**2>=           6524.4492
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -5.6839  Tot=              5.6839
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -137.1416   YY=           -127.8206   ZZ=           -120.7054
   XY=              0.8368   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -8.5857   YY=              0.7353   ZZ=              7.8505
   XY=              0.8368   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0000  ZZZ=             -2.7588  XYY=             -0.0000
  XXY=              0.0000  XXZ=            -15.0895  XZZ=              0.0000  YZZ=             -0.0000
  YYZ=            -26.7341  XYZ=             -2.4994
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -231.4471 YYYY=          -3630.7221 ZZZZ=          -4894.7056 XXXY=             84.9789
 XXXZ=              0.0000 YYYX=             66.0531 YYYZ=             -0.0000 ZZZX=             -0.0000
 ZZZY=             -0.0000 XXYY=           -748.0754 XXZZ=           -936.5612 YYZZ=          -1486.1299
 XXYZ=             -0.0000 YYXZ=             -0.0000 ZZXY=             12.8035
 N-N= 2.160758744516D+03 E-N=-9.874412297351D+03  KE= 2.341347278518D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep  6 21:56:08 2021, MaxMem=  8589934592 cpu:              11.4 elap:               1.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 5.94251399D-15 1.49358537D-13-2.19508104D+00
 Polarizability= 1.33441883D+02-8.65866184D+00 2.96385123D+02
                 1.57723984D-08 9.90178767D-07 3.31180958D+02
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0001    0.0000        0.0002   -0.0000       -6.1364   -6.1527
 2     -0.0006    0.0000        0.0018   -0.0000      113.0043  113.0936
 3      6.1247    6.1527     -123.6167 -123.6297       -0.0011    0.0000
 4     -0.0001    0.0000       -0.0000    0.0000        6.1480    6.1527
 5     10.5705   10.5361       -6.1453   -6.1527        0.0006   -0.0000
 6     -0.0000   -0.0000       -0.0000    0.0000        0.0002    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000      -18.4582  -18.4582
 2      0.0000    0.0000       -0.0000    0.0000      -18.4582  -18.4582
 3     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000   -0.0000      339.2807  339.2807
 5     18.4582   18.4582     -370.8891 -370.8891        0.0000    0.0000
 6     31.6084   31.6084      -18.4582  -18.4582        0.0000   -0.0000
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       24.7239   24.6109
 2     -0.0000   -0.0000       -0.0000    0.0000     -452.3349 -452.3742
 3    -25.4398  -24.6109      492.3554  494.5188       -0.0000   -0.0000
 4      0.0001   -0.0000       -0.0000    0.0000      -18.9993  -24.6109
 5    -41.4043  -42.1446       23.8147   24.6109       -0.0000    0.0000
 6      0.0000    0.0000        0.0000   -0.0000        1.4410    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0001    0.0000        0.0002   -0.0000      527.9629  525.4282
 2     -0.0046    0.0000       -0.0031   -0.0000      393.6272  457.7163
 3   -527.9560 -525.4282       57.5517   44.5984        0.0006    0.0000
 4     -0.0006    0.0000        0.0009    0.0000     -579.3914 -525.4282
 5   -514.1777 -502.3147      650.7508  525.4282        0.0007   -0.0000
 6     -0.0000   -0.0000       -0.0000    0.0000      -40.1634    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000     -808.9708 -810.0283
 2      0.0000    0.0000       -0.0000    0.0000     -811.8176 -810.0283
 3      0.0000    0.0000       -0.0000    0.0000     -500.2962 -501.1903
 4      0.0001   -0.0000       -0.0000    0.0000      -14.6941  -25.0220
 5    307.9985  308.8380     -109.7316 -107.0742        0.0000   -0.0000
 6    132.7125  132.0962     -305.3588 -308.8380       -0.0000    0.0000
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.4568    0.0068    0.0070    0.0075    0.5431    5.1019
 Low frequencies ---   48.9603   55.8029   70.3860
 Diagonal vibrational polarizability:
       28.4089659      15.0434278      27.8453606
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      B                      A                      B
 Frequencies --     48.9601                55.8029                70.3859
 Red. masses --      6.0008                 3.6632                 4.0167
 Frc consts  --      0.0085                 0.0067                 0.0117
 IR Inten    --      1.2377                 0.1008                 0.0909
 RamAct Fr= 1--      2.2962                 2.2156                 8.1874
  Dep-P Fr= 1--      0.7500                 0.5634                 0.7500
  Dep-U Fr= 1--      0.8571                 0.7207                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0078                 0.0000
 Beta2  Fr= 1--      0.3280                 0.2661                 1.1696
 AlphaG Fr= 1--      0.0000                -2.4340                -0.0000
 Gamma2 Fr= 1--      8.3854                25.8755                 7.8076
 Delta2 Fr= 1--     -1.1041                 3.3625                 1.4096
 Raman1 Fr= 1--       9.185                  8.862                 32.750
 ROA1   Fr= 1--     769.667               2591.650                794.634
 CID1   Fr= 1--      83.798                292.434                 24.264
 Raman2 Fr= 1--       3.936                  3.194                 14.036
 ROA2   Fr= 1--     210.082                594.112                176.104
 CID2   Fr= 1--      53.370                186.034                 12.547
 Raman3 Fr= 1--       7.873                  6.387                 28.071
 ROA3   Fr= 1--     769.667               2591.650                794.634
 CID3   Fr= 1--      97.764                405.761                 28.308
 RC180  Fr= 1--       0.714                  0.441                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.18   0.00  -0.00     0.00   0.00   0.01    -0.03  -0.00  -0.00
     2   7     0.09   0.00  -0.00    -0.01   0.00  -0.00    -0.06  -0.00  -0.00
     3   7     0.13  -0.00   0.00     0.09  -0.00   0.01     0.09  -0.00  -0.00
     4   7     0.13  -0.00  -0.00    -0.09   0.00   0.01     0.09  -0.00   0.00
     5   7     0.09   0.00   0.00     0.01  -0.00  -0.00    -0.06  -0.00   0.00
     6   6     0.00  -0.00  -0.01    -0.14   0.00  -0.01    -0.17  -0.00  -0.01
     7   1     0.07  -0.00  -0.01    -0.22   0.00  -0.01    -0.31  -0.01  -0.02
     8   6    -0.19  -0.01  -0.02    -0.17   0.00  -0.02    -0.07   0.00  -0.01
     9   1    -0.29  -0.02  -0.03    -0.26   0.00  -0.03    -0.12   0.00  -0.02
    10   6    -0.22  -0.01  -0.02    -0.05   0.00  -0.01     0.11   0.00  -0.00
    11   1    -0.36  -0.02  -0.03    -0.03   0.00  -0.02     0.23   0.01  -0.00
    12   6    -0.04  -0.01  -0.01     0.05   0.00  -0.00     0.11   0.00   0.00
    13   6    -0.03  -0.00  -0.01     0.11  -0.00  -0.00     0.18  -0.00   0.01
    14   1    -0.16  -0.00  -0.02     0.14  -0.01  -0.00     0.28  -0.00   0.01
    15   6     0.05   0.01  -0.02     0.07  -0.03   0.01     0.06   0.00  -0.01
    16   1     0.05   0.01  -0.08     0.05  -0.14   0.04     0.06   0.01  -0.07
    17   6    -0.03   0.01   0.02     0.18   0.02   0.00    -0.03   0.00   0.02
    18   1    -0.03   0.01  -0.02     0.29  -0.04   0.01    -0.02  -0.00  -0.02
    19   1    -0.03   0.02   0.10     0.19   0.15  -0.01    -0.02   0.02   0.12
    20   6    -0.14   0.02  -0.02     0.09  -0.04   0.01    -0.15   0.01  -0.02
    21   1    -0.14   0.02  -0.11     0.09  -0.18   0.02    -0.16   0.01  -0.13
    22   1    -0.21   0.02   0.01     0.17   0.01   0.01    -0.23   0.01   0.02
    23   6    -0.14   0.02   0.02    -0.09   0.04   0.01    -0.15   0.01   0.02
    24   1    -0.21   0.02  -0.01    -0.17  -0.01   0.01    -0.23   0.01  -0.02
    25   1    -0.14   0.02   0.11    -0.09   0.18   0.02    -0.16   0.01   0.13
    26   6    -0.03   0.01  -0.02    -0.18  -0.02   0.00    -0.03   0.00  -0.02
    27   1    -0.03   0.02  -0.10    -0.19  -0.15  -0.01    -0.02   0.02  -0.12
    28   1    -0.03   0.01   0.02    -0.29   0.04   0.01    -0.02  -0.00   0.02
    29   6     0.05   0.01   0.02    -0.07   0.03   0.01     0.06   0.00   0.01
    30   1     0.05   0.01   0.08    -0.05   0.14   0.04     0.06   0.01   0.07
    31   6    -0.03  -0.00   0.01    -0.11   0.00  -0.00     0.18  -0.00  -0.01
    32   1    -0.16  -0.00   0.02    -0.14   0.01  -0.00     0.28  -0.00  -0.01
    33   6    -0.04  -0.01   0.01    -0.05  -0.00  -0.00     0.11   0.00  -0.00
    34   6    -0.22  -0.01   0.02     0.05  -0.00  -0.01     0.11   0.00   0.00
    35   1    -0.36  -0.02   0.03     0.03  -0.00  -0.02     0.23   0.01   0.00
    36   6    -0.19  -0.01   0.02     0.17  -0.00  -0.02    -0.07   0.00   0.01
    37   1    -0.29  -0.02   0.03     0.26  -0.00  -0.03    -0.12   0.00   0.02
    38   6     0.00  -0.00   0.01     0.14  -0.00  -0.01    -0.17  -0.00   0.01
    39   1     0.07  -0.00   0.01     0.22  -0.00  -0.01    -0.31  -0.01   0.02
                      4                      5                      6
                      A                      A                      B
 Frequencies --     97.7355               124.9903               151.4999
 Red. masses --      3.4163                 5.2791                 4.4281
 Frc consts  --      0.0192                 0.0486                 0.0599
 IR Inten    --      0.2293                 0.0203                 1.2556
 RamAct Fr= 1--     67.2875              4982.7495                 1.0740
  Dep-P Fr= 1--      0.3897                 0.3276                 0.7500
  Dep-U Fr= 1--      0.5608                 0.4936                 0.8571
 Alpha2 Fr= 1--      0.5169                46.9668                 0.0000
 Beta2  Fr= 1--      6.2893               409.8921                 0.1534
 AlphaG Fr= 1--    -39.5628             -2652.7366                -0.0000
 Gamma2 Fr= 1--    -45.9287            -14976.3519               -10.7716
 Delta2 Fr= 1--      6.9434                59.3767                 0.3189
 Raman1 Fr= 1--     269.150              19930.998                  4.296
 ROA1   Fr= 1--   -4186.964           -1435829.725              -1023.867
 CID1   Fr= 1--     -15.556                -72.040               -238.338
 Raman2 Fr= 1--      75.472               4918.706                  1.841
 ROA2   Fr= 1--   -1157.835            -359907.458               -261.068
 CID2   Fr= 1--     -15.341                -73.171               -141.801
 Raman3 Fr= 1--     150.944               9837.411                  3.682
 ROA3   Fr= 1--   -4186.964           -1435829.725              -1023.867
 CID3   Fr= 1--     -27.739               -145.956               -278.061
 RC180  Fr= 1--       0.122                 -0.013                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.02     0.00   0.00   0.07     0.02   0.04   0.00
     2   7     0.03   0.02   0.00    -0.00   0.11   0.03     0.13   0.01   0.02
     3   7     0.00  -0.01   0.01     0.01  -0.02   0.03    -0.08   0.06  -0.01
     4   7    -0.00   0.01   0.01    -0.01   0.02   0.03    -0.08   0.06   0.01
     5   7    -0.03  -0.02   0.00     0.00  -0.11   0.03     0.13   0.01  -0.02
     6   6     0.15   0.05   0.01    -0.04   0.21  -0.00    -0.04  -0.04   0.02
     7   1     0.29   0.07   0.03    -0.06   0.27   0.05    -0.08  -0.07  -0.01
     8   6     0.07   0.05  -0.02    -0.03   0.23  -0.10    -0.12  -0.05   0.06
     9   1     0.14   0.07  -0.02    -0.05   0.29  -0.15    -0.25  -0.08   0.07
    10   6    -0.10   0.02  -0.04     0.02   0.13  -0.14     0.00  -0.00   0.08
    11   1    -0.19   0.01  -0.06     0.03   0.11  -0.22    -0.03   0.01   0.11
    12   6    -0.12   0.01  -0.02     0.03   0.06  -0.05     0.15   0.03   0.05
    13   6    -0.12  -0.01  -0.02     0.03  -0.00  -0.03     0.06   0.06   0.03
    14   1    -0.20  -0.01  -0.03     0.04  -0.04  -0.06     0.09   0.07   0.05
    15   6     0.03  -0.02   0.02    -0.01  -0.00   0.02    -0.11   0.03  -0.02
    16   1     0.03  -0.07   0.07    -0.01   0.02  -0.01    -0.11   0.02  -0.02
    17   6     0.14   0.01   0.00    -0.07  -0.01   0.04    -0.09  -0.06  -0.09
    18   1     0.25  -0.03   0.01    -0.12   0.02   0.04    -0.15  -0.03  -0.12
    19   1     0.16   0.13  -0.03    -0.08  -0.06   0.07    -0.10  -0.13  -0.19
    20   6     0.09  -0.04   0.02    -0.05   0.02   0.03     0.08  -0.13  -0.00
    21   1     0.09  -0.18   0.05    -0.05   0.10   0.01     0.09  -0.13   0.15
    22   1     0.18   0.01   0.00    -0.11  -0.00   0.04     0.20  -0.18  -0.08
    23   6    -0.09   0.04   0.02     0.05  -0.02   0.03     0.08  -0.13   0.00
    24   1    -0.18  -0.01   0.00     0.11   0.00   0.04     0.20  -0.18   0.08
    25   1    -0.09   0.18   0.05     0.05  -0.10   0.01     0.09  -0.13  -0.15
    26   6    -0.14  -0.01   0.00     0.07   0.01   0.04    -0.09  -0.06   0.09
    27   1    -0.16  -0.13  -0.03     0.08   0.06   0.07    -0.10  -0.13   0.19
    28   1    -0.25   0.03   0.01     0.12  -0.02   0.04    -0.15  -0.03   0.12
    29   6    -0.03   0.02   0.02     0.01   0.00   0.02    -0.11   0.03   0.02
    30   1    -0.03   0.07   0.07     0.01  -0.02  -0.01    -0.11   0.02   0.02
    31   6     0.12   0.01  -0.02    -0.03   0.00  -0.03     0.06   0.06  -0.03
    32   1     0.20   0.01  -0.03    -0.04   0.04  -0.06     0.09   0.07  -0.05
    33   6     0.12  -0.01  -0.02    -0.03  -0.06  -0.05     0.15   0.03  -0.05
    34   6     0.10  -0.02  -0.04    -0.02  -0.13  -0.14     0.00  -0.00  -0.08
    35   1     0.19  -0.01  -0.06    -0.03  -0.11  -0.22    -0.03   0.01  -0.11
    36   6    -0.07  -0.05  -0.02     0.03  -0.23  -0.10    -0.12  -0.05  -0.06
    37   1    -0.14  -0.07  -0.02     0.05  -0.29  -0.15    -0.25  -0.08  -0.07
    38   6    -0.15  -0.05   0.01     0.04  -0.21  -0.00    -0.04  -0.04  -0.02
    39   1    -0.29  -0.07   0.03     0.06  -0.27   0.05    -0.08  -0.07   0.01
                      7                      8                      9
                      A                      B                      B
 Frequencies --    153.4444               166.3691               213.9594
 Red. masses --      5.1229                 4.2609                 3.5944
 Frc consts  --      0.0711                 0.0695                 0.0969
 IR Inten    --      0.2152                 0.9646                 0.1998
 RamAct Fr= 1--    118.0609                 0.4554                 2.0560
  Dep-P Fr= 1--      0.3231                 0.7500                 0.7500
  Dep-U Fr= 1--      0.4884                 0.8571                 0.8571
 Alpha2 Fr= 1--      1.1286                 0.0000                 0.0000
 Beta2  Fr= 1--      9.6106                 0.0651                 0.2937
 AlphaG Fr= 1--    -95.9599                -0.0000                -0.0000
 Gamma2 Fr= 1--   -520.1647                22.0575              -182.6459
 Delta2 Fr= 1--     -3.8628                 1.4800                -2.2104
 Raman1 Fr= 1--     472.243                  1.822                  8.224
 ROA1   Fr= 1--  -50059.416               2164.880             -17604.744
 CID1   Fr= 1--    -106.003               1188.327              -2140.684
 Raman2 Fr= 1--     115.328                  0.781                  3.525
 ROA2   Fr= 1--  -12453.050                517.540              -4365.819
 CID2   Fr= 1--    -107.980                662.861              -1238.698
 Raman3 Fr= 1--     230.656                  1.562                  7.049
 ROA3   Fr= 1--  -50059.416               2164.880             -17604.744
 CID3   Fr= 1--    -217.031               1386.381              -2497.465
 RC180  Fr= 1--      -0.023                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.01  -0.05  -0.00     0.10   0.01   0.00
     2   7     0.27  -0.00   0.01     0.09  -0.01  -0.01    -0.14  -0.00  -0.01
     3   7     0.12  -0.00   0.00    -0.06  -0.07   0.01     0.10   0.01   0.00
     4   7    -0.12   0.00   0.00    -0.06  -0.07  -0.01     0.10   0.01  -0.00
     5   7    -0.27   0.00   0.01     0.09  -0.01   0.01    -0.14  -0.00   0.01
     6   6     0.15  -0.02   0.00    -0.02   0.04  -0.03    -0.08  -0.00  -0.00
     7   1     0.26  -0.01   0.01    -0.05   0.08   0.00    -0.13  -0.01  -0.00
     8   6    -0.12  -0.03  -0.00    -0.07   0.05  -0.08     0.06   0.00   0.01
     9   1    -0.25  -0.04  -0.01    -0.15   0.08  -0.11     0.13   0.00   0.01
    10   6    -0.15  -0.03  -0.00     0.01   0.00  -0.10     0.06   0.00   0.01
    11   1    -0.34  -0.03  -0.01    -0.00  -0.01  -0.14     0.15   0.01   0.02
    12   6     0.10  -0.01   0.00     0.10  -0.02  -0.04    -0.08  -0.00   0.00
    13   6     0.06  -0.00  -0.00     0.04  -0.06  -0.03    -0.04   0.00  -0.00
    14   1    -0.03  -0.00  -0.01     0.05  -0.09  -0.06    -0.12   0.01  -0.00
    15   6     0.02  -0.01  -0.01    -0.10  -0.05   0.02    -0.04   0.01  -0.03
    16   1     0.01  -0.02  -0.09    -0.10  -0.07  -0.01    -0.05   0.02  -0.13
    17   6    -0.06  -0.01   0.01    -0.08   0.04   0.09    -0.15  -0.03  -0.01
    18   1    -0.11   0.02   0.00    -0.14   0.07   0.23    -0.32   0.05   0.01
    19   1    -0.07  -0.06   0.06    -0.09  -0.03   0.02    -0.18  -0.23  -0.07
    20   6    -0.07   0.03  -0.01     0.08   0.18   0.07     0.08   0.01   0.04
    21   1    -0.07   0.13  -0.06     0.09   0.21   0.20     0.09   0.03   0.24
    22   1    -0.15  -0.00   0.01     0.17   0.23   0.06     0.22  -0.00  -0.02
    23   6     0.07  -0.03  -0.01     0.08   0.18  -0.07     0.08   0.01  -0.04
    24   1     0.15   0.00   0.01     0.17   0.23  -0.06     0.22  -0.00   0.02
    25   1     0.07  -0.13  -0.06     0.09   0.21  -0.20     0.09   0.03  -0.24
    26   6     0.06   0.01   0.01    -0.08   0.04  -0.09    -0.15  -0.03   0.01
    27   1     0.07   0.06   0.06    -0.09  -0.03  -0.02    -0.18  -0.23   0.07
    28   1     0.11  -0.02   0.00    -0.14   0.07  -0.23    -0.32   0.05  -0.01
    29   6    -0.02   0.01  -0.01    -0.10  -0.05  -0.02    -0.04   0.01   0.03
    30   1    -0.01   0.02  -0.09    -0.10  -0.07   0.01    -0.05   0.02   0.13
    31   6    -0.06   0.00  -0.00     0.04  -0.06   0.03    -0.04   0.00   0.00
    32   1     0.03   0.00  -0.01     0.05  -0.09   0.06    -0.12   0.01   0.00
    33   6    -0.10   0.01   0.00     0.10  -0.02   0.04    -0.08  -0.00  -0.00
    34   6     0.15   0.03  -0.00     0.01   0.00   0.10     0.06   0.00  -0.01
    35   1     0.34   0.03  -0.01    -0.00  -0.01   0.14     0.15   0.01  -0.02
    36   6     0.12   0.03  -0.00    -0.07   0.05   0.08     0.06   0.00  -0.01
    37   1     0.25   0.04  -0.01    -0.15   0.08   0.11     0.13   0.00  -0.01
    38   6    -0.15   0.02   0.00    -0.02   0.04   0.03    -0.08  -0.00   0.00
    39   1    -0.26   0.01   0.01    -0.05   0.08  -0.00    -0.13  -0.01   0.00
                     10                     11                     12
                      B                      A                      B
 Frequencies --    254.3723               258.4262               274.7929
 Red. masses --      5.7017                 4.0730                 3.4535
 Frc consts  --      0.2174                 0.1603                 0.1536
 IR Inten    --      3.4473                 2.0117                 0.0815
 RamAct Fr= 1--      9.4394              1386.2042                 0.8870
  Dep-P Fr= 1--      0.7500                 0.3611                 0.7500
  Dep-U Fr= 1--      0.8571                 0.5306                 0.8571
 Alpha2 Fr= 1--      0.0000                11.7341                 0.0000
 Beta2  Fr= 1--      1.3485               122.5954                 0.1267
 AlphaG Fr= 1--      0.0000               -87.4987                -0.0000
 Gamma2 Fr= 1--    108.5054             -7423.7747                -2.7308
 Delta2 Fr= 1--      1.1836               -67.4781                -0.1356
 Raman1 Fr= 1--      37.758               5544.817                  3.548
 ROA1   Fr= 1--   10454.395            -714841.672               -266.500
 CID1   Fr= 1--     276.881               -128.921                -75.110
 Raman2 Fr= 1--      16.182               1471.145                  1.521
 ROA2   Fr= 1--    2594.661            -177630.768                -64.455
 CID2   Fr= 1--     160.344               -120.743                -42.387
 Raman3 Fr= 1--      32.364               2942.289                  3.041
 ROA3   Fr= 1--   10454.395            -714841.672               -266.500
 CID3   Fr= 1--     323.028               -242.954                -87.629
 RC180  Fr= 1--       0.714                  0.061                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.01  -0.06  -0.00     0.00  -0.00   0.00     0.11  -0.01  -0.00
     2   7    -0.00  -0.01   0.21    -0.12  -0.02  -0.01    -0.03  -0.00   0.01
     3   7     0.01  -0.03   0.05     0.22  -0.02   0.01    -0.12  -0.01   0.00
     4   7     0.01  -0.03  -0.05    -0.22   0.02   0.01    -0.12  -0.01  -0.00
     5   7    -0.00  -0.01  -0.21     0.12   0.02  -0.01    -0.03  -0.00  -0.01
     6   6    -0.00   0.16   0.19     0.00  -0.02  -0.01    -0.11   0.00   0.00
     7   1     0.01   0.27   0.30     0.05  -0.02  -0.00    -0.21   0.01   0.00
     8   6    -0.01   0.18   0.05     0.07  -0.02  -0.01    -0.01   0.01  -0.00
     9   1    -0.02   0.28  -0.01     0.16  -0.01  -0.00    -0.02   0.01  -0.01
    10   6    -0.02   0.03  -0.00    -0.03  -0.03  -0.02     0.10   0.01   0.00
    11   1    -0.02  -0.00  -0.13    -0.01  -0.02  -0.02     0.19   0.01  -0.00
    12   6    -0.01  -0.06   0.13    -0.13  -0.03  -0.02     0.04  -0.00   0.01
    13   6     0.01  -0.05   0.13     0.05  -0.02  -0.01    -0.11  -0.01  -0.00
    14   1     0.02  -0.01   0.17     0.05  -0.02  -0.01    -0.20  -0.01  -0.01
    15   6     0.02   0.00   0.02     0.09  -0.04   0.00    -0.10  -0.02   0.02
    16   1     0.02   0.02   0.02     0.06  -0.16  -0.09    -0.10  -0.09   0.11
    17   6    -0.01  -0.04   0.00     0.02   0.01   0.06     0.11   0.04  -0.02
    18   1    -0.03  -0.03  -0.04     0.06  -0.01   0.04     0.34  -0.06   0.00
    19   1    -0.01  -0.06   0.01     0.03   0.05   0.19     0.14   0.30  -0.06
    20   6    -0.01  -0.07   0.01    -0.12   0.05  -0.01    -0.03  -0.01  -0.03
    21   1    -0.01  -0.08   0.02    -0.13   0.24  -0.21    -0.04  -0.04  -0.15
    22   1     0.01  -0.06   0.01    -0.37   0.01   0.07    -0.10  -0.02  -0.01
    23   6    -0.01  -0.07  -0.01     0.12  -0.05  -0.01    -0.03  -0.01   0.03
    24   1     0.01  -0.06  -0.01     0.37  -0.01   0.07    -0.10  -0.02   0.01
    25   1    -0.01  -0.08  -0.02     0.13  -0.24  -0.21    -0.04  -0.04   0.15
    26   6    -0.01  -0.04  -0.00    -0.02  -0.01   0.06     0.11   0.04   0.02
    27   1    -0.01  -0.06  -0.01    -0.03  -0.05   0.19     0.14   0.30   0.06
    28   1    -0.03  -0.03   0.04    -0.06   0.01   0.04     0.34  -0.06  -0.00
    29   6     0.02   0.00  -0.02    -0.09   0.04   0.00    -0.10  -0.02  -0.02
    30   1     0.02   0.02  -0.02    -0.06   0.16  -0.09    -0.10  -0.09  -0.11
    31   6     0.01  -0.05  -0.13    -0.05   0.02  -0.01    -0.11  -0.01   0.00
    32   1     0.02  -0.01  -0.17    -0.05   0.02  -0.01    -0.20  -0.01   0.01
    33   6    -0.01  -0.06  -0.13     0.13   0.03  -0.02     0.04  -0.00  -0.01
    34   6    -0.02   0.03   0.00     0.03   0.03  -0.02     0.10   0.01  -0.00
    35   1    -0.02  -0.00   0.13     0.01   0.02  -0.02     0.19   0.01   0.00
    36   6    -0.01   0.18  -0.05    -0.07   0.02  -0.01    -0.01   0.01   0.00
    37   1    -0.02   0.28   0.01    -0.16   0.01  -0.00    -0.02   0.01   0.01
    38   6    -0.00   0.16  -0.19    -0.00   0.02  -0.01    -0.11   0.00  -0.00
    39   1     0.01   0.27  -0.30    -0.05   0.02  -0.00    -0.21   0.01  -0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    277.5385               332.1465               340.4614
 Red. masses --      5.4608                 3.2960                 2.9470
 Frc consts  --      0.2478                 0.2142                 0.2013
 IR Inten    --      1.6958                 0.4416                 0.3676
 RamAct Fr= 1--   4172.2954              7383.3167              6296.9067
  Dep-P Fr= 1--      0.3051                 0.3116                 0.2957
  Dep-U Fr= 1--      0.4676                 0.4752                 0.4565
 Alpha2 Fr= 1--     42.1375                73.1171                65.4090
 Beta2  Fr= 1--    325.1581               584.7211               479.0718
 AlphaG Fr= 1--  -2673.2996             -3365.5783             -4132.2001
 Gamma2 Fr= 1-- -13465.6623            -23742.2812            -16713.5357
 Delta2 Fr= 1--     91.3288               107.9735               157.9151
 Raman1 Fr= 1--   16689.182              29533.267              25187.627
 ROA1   Fr= 1---1289781.062           -2275803.839           -1599446.143
 CID1   Fr= 1--     -77.282                -77.059                -63.501
 Raman2 Fr= 1--    3901.897               7016.653               5748.862
 ROA2   Fr= 1-- -323906.526            -570678.536            -402388.178
 CID2   Fr= 1--     -83.013                -81.332                -69.994
 Raman3 Fr= 1--    7803.794              14033.306              11497.724
 ROA3   Fr= 1---1289781.062           -2275803.839           -1599446.143
 CID3   Fr= 1--    -165.276               -162.172               -139.110
 RC180  Fr= 1--      -0.065                 -0.050                 -0.087
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.08    -0.00   0.00  -0.03    -0.00   0.00  -0.03
     2   7     0.01   0.05  -0.15     0.02   0.09  -0.02    -0.05   0.05  -0.00
     3   7    -0.01   0.04   0.04    -0.05   0.08   0.01     0.12   0.06   0.00
     4   7     0.01  -0.04   0.04     0.05  -0.08   0.01    -0.12  -0.06   0.00
     5   7    -0.01  -0.05  -0.15    -0.02  -0.09  -0.02     0.05  -0.05  -0.00
     6   6     0.01  -0.05  -0.13     0.00   0.03  -0.01     0.02   0.03   0.01
     7   1     0.01  -0.10  -0.19    -0.00  -0.02  -0.05     0.07   0.01  -0.00
     8   6     0.00  -0.06  -0.04    -0.01   0.02   0.08     0.02   0.02   0.06
     9   1     0.00  -0.13   0.01    -0.02  -0.04   0.11     0.05  -0.00   0.07
    10   6     0.00   0.04   0.00    -0.00   0.09   0.10    -0.05   0.06   0.06
    11   1    -0.00   0.06   0.08    -0.01   0.11   0.18    -0.06   0.07   0.10
    12   6     0.01   0.10  -0.07     0.01   0.13   0.02    -0.06   0.07   0.02
    13   6    -0.00   0.07  -0.06    -0.02   0.10   0.01     0.08   0.06   0.02
    14   1    -0.00   0.02  -0.12    -0.01   0.08  -0.01     0.13   0.06   0.03
    15   6     0.00   0.00   0.12     0.01   0.00   0.02     0.00   0.01  -0.02
    16   1     0.00  -0.00   0.10     0.01  -0.02   0.09    -0.00   0.02  -0.10
    17   6    -0.03   0.01   0.18     0.08   0.00  -0.02    -0.08  -0.06  -0.06
    18   1    -0.05   0.02   0.19     0.20  -0.05  -0.03    -0.26   0.02  -0.06
    19   1    -0.03  -0.02   0.20     0.11   0.14   0.03    -0.11  -0.26  -0.13
    20   6     0.01  -0.00   0.24    -0.08   0.03  -0.10     0.09  -0.04  -0.02
    21   1     0.01  -0.02   0.30    -0.09   0.17  -0.33     0.10  -0.18   0.19
    22   1     0.07  -0.03   0.19    -0.32   0.03  -0.01     0.31   0.01  -0.08
    23   6    -0.01   0.00   0.24     0.08  -0.03  -0.10    -0.09   0.04  -0.02
    24   1    -0.07   0.03   0.19     0.32  -0.03  -0.01    -0.31  -0.01  -0.08
    25   1    -0.01   0.02   0.30     0.09  -0.17  -0.33    -0.10   0.18   0.19
    26   6     0.03  -0.01   0.18    -0.08  -0.00  -0.02     0.08   0.06  -0.06
    27   1     0.03   0.02   0.20    -0.11  -0.14   0.03     0.11   0.26  -0.13
    28   1     0.05  -0.02   0.19    -0.20   0.05  -0.03     0.26  -0.02  -0.06
    29   6    -0.00  -0.00   0.12    -0.01  -0.00   0.02    -0.00  -0.01  -0.02
    30   1    -0.00   0.00   0.10    -0.01   0.02   0.09     0.00  -0.02  -0.10
    31   6     0.00  -0.07  -0.06     0.02  -0.10   0.01    -0.08  -0.06   0.02
    32   1     0.00  -0.02  -0.12     0.01  -0.08  -0.01    -0.13  -0.06   0.03
    33   6    -0.01  -0.10  -0.07    -0.01  -0.13   0.02     0.06  -0.07   0.02
    34   6    -0.00  -0.04   0.00     0.00  -0.09   0.10     0.05  -0.06   0.06
    35   1     0.00  -0.06   0.08     0.01  -0.11   0.18     0.06  -0.07   0.10
    36   6    -0.00   0.06  -0.04     0.01  -0.02   0.08    -0.02  -0.02   0.06
    37   1    -0.00   0.13   0.01     0.02   0.04   0.11    -0.05   0.00   0.07
    38   6    -0.01   0.05  -0.13    -0.00  -0.03  -0.01    -0.02  -0.03   0.01
    39   1    -0.01   0.10  -0.19     0.00   0.02  -0.05    -0.07  -0.01  -0.00
                     16                     17                     18
                      B                      A                      A
 Frequencies --    362.6339               387.4697               400.1794
 Red. masses --      4.6256                 3.5015                 5.8685
 Frc consts  --      0.3584                 0.3097                 0.5537
 IR Inten    --      0.1400                 1.9704                 2.6023
 RamAct Fr= 1--     27.6775               103.2360                35.5351
  Dep-P Fr= 1--      0.7500                 0.6710                 0.6515
  Dep-U Fr= 1--      0.8571                 0.8031                 0.7890
 Alpha2 Fr= 1--      0.0000                 0.1447                 0.0628
 Beta2  Fr= 1--      3.9539                13.8180                 4.6727
 AlphaG Fr= 1--     -0.0000                65.3208               -21.3771
 Gamma2 Fr= 1--    368.6962             -2367.1879             -1144.9514
 Delta2 Fr= 1--      2.3615               -56.4656               -15.6004
 Raman1 Fr= 1--     110.710                412.944                142.140
 ROA1   Fr= 1--   35470.407            -229056.935            -110414.546
 CID1   Fr= 1--     320.390               -554.692               -776.800
 Raman2 Fr= 1--      47.447                165.816                 56.073
 ROA2   Fr= 1--    8829.818             -56360.785             -27354.031
 CID2   Fr= 1--     186.098               -339.899               -487.832
 Raman3 Fr= 1--      94.894                331.632                112.145
 ROA3   Fr= 1--   35470.407            -229056.935            -110414.546
 CID3   Fr= 1--     373.788               -690.696               -984.567
 RC180  Fr= 1--       0.714                  0.606                  0.578
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.08   0.00    -0.00   0.00   0.10    -0.00  -0.00   0.20
     2   7     0.00   0.07  -0.01     0.05   0.03  -0.05    -0.05   0.02  -0.10
     3   7    -0.05  -0.05   0.05     0.13  -0.00   0.02    -0.12  -0.02   0.02
     4   7    -0.05  -0.05  -0.05    -0.13   0.00   0.02     0.12   0.02   0.02
     5   7     0.00   0.07   0.01    -0.05  -0.03  -0.05     0.05  -0.02  -0.10
     6   6    -0.02  -0.00   0.01    -0.07  -0.03  -0.05     0.06  -0.07  -0.10
     7   1    -0.03  -0.05  -0.04    -0.18  -0.08  -0.09     0.15  -0.12  -0.15
     8   6    -0.01  -0.01   0.08    -0.01  -0.04   0.00     0.02  -0.09  -0.03
     9   1    -0.01  -0.05   0.10    -0.01  -0.08   0.02     0.03  -0.14   0.00
    10   6     0.01   0.06   0.10     0.08   0.01   0.02    -0.07  -0.01  -0.01
    11   1     0.02   0.08   0.18     0.13   0.03   0.08    -0.11   0.01   0.07
    12   6     0.01   0.09   0.02     0.04   0.05  -0.03    -0.04   0.05  -0.08
    13   6    -0.03  -0.01   0.00    -0.18   0.01  -0.05     0.15   0.01  -0.06
    14   1    -0.03  -0.07  -0.05    -0.54  -0.02  -0.11     0.47  -0.04  -0.10
    15   6     0.07  -0.15   0.09     0.01  -0.01  -0.01    -0.01  -0.02   0.02
    16   1     0.07  -0.12   0.16     0.01  -0.03  -0.06    -0.00   0.01   0.08
    17   6     0.02  -0.14   0.18    -0.02  -0.03  -0.03     0.01  -0.06  -0.03
    18   1    -0.05  -0.11   0.21    -0.08  -0.01  -0.03    -0.04  -0.04  -0.03
    19   1     0.01  -0.22   0.27    -0.03  -0.10  -0.05     0.00  -0.10  -0.05
    20   6    -0.03  -0.01   0.10     0.02  -0.01  -0.04     0.01  -0.01  -0.07
    21   1    -0.03  -0.02   0.09     0.02  -0.04  -0.00     0.00  -0.01  -0.10
    22   1    -0.03   0.12   0.18     0.07   0.01  -0.04    -0.02   0.03  -0.04
    23   6    -0.03  -0.01  -0.10    -0.02   0.01  -0.04    -0.01   0.01  -0.07
    24   1    -0.03   0.12  -0.18    -0.07  -0.01  -0.04     0.02  -0.03  -0.04
    25   1    -0.03  -0.02  -0.09    -0.02   0.04  -0.00    -0.00   0.01  -0.10
    26   6     0.02  -0.14  -0.18     0.02   0.03  -0.03    -0.01   0.06  -0.03
    27   1     0.01  -0.22  -0.27     0.03   0.10  -0.05    -0.00   0.10  -0.05
    28   1    -0.05  -0.11  -0.21     0.08   0.01  -0.03     0.04   0.04  -0.03
    29   6     0.07  -0.15  -0.09    -0.01   0.01  -0.01     0.01   0.02   0.02
    30   1     0.07  -0.12  -0.16    -0.01   0.03  -0.06     0.00  -0.01   0.08
    31   6    -0.03  -0.01  -0.00     0.18  -0.01  -0.05    -0.15  -0.01  -0.06
    32   1    -0.03  -0.07   0.05     0.54   0.02  -0.11    -0.47   0.04  -0.10
    33   6     0.01   0.09  -0.02    -0.04  -0.05  -0.03     0.04  -0.05  -0.08
    34   6     0.01   0.06  -0.10    -0.08  -0.01   0.02     0.07   0.01  -0.01
    35   1     0.02   0.08  -0.18    -0.13  -0.03   0.08     0.11  -0.01   0.07
    36   6    -0.01  -0.01  -0.08     0.01   0.04   0.00    -0.02   0.09  -0.03
    37   1    -0.01  -0.05  -0.10     0.01   0.08   0.02    -0.03   0.14   0.00
    38   6    -0.02  -0.00  -0.01     0.07   0.03  -0.05    -0.06   0.07  -0.10
    39   1    -0.03  -0.05   0.04     0.18   0.08  -0.09    -0.15   0.12  -0.15
                     19                     20                     21
                      B                      B                      B
 Frequencies --    403.7349               427.0311               444.7521
 Red. masses --      3.0545                 3.9450                 6.2776
 Frc consts  --      0.2933                 0.4239                 0.7316
 IR Inten    --      6.1772                20.0852                 9.7146
 RamAct Fr= 1--      5.5982                 3.8858                51.2844
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      0.7997                 0.5551                 7.3263
 AlphaG Fr= 1--     -0.0000                 0.0000                 0.0000
 Gamma2 Fr= 1--   -237.1709                72.4391               294.7615
 Delta2 Fr= 1--     -3.6143                 1.3259                 6.8494
 Raman1 Fr= 1--      22.393                 15.543                205.137
 ROA1   Fr= 1--  -22884.059               6996.581              28516.282
 CID1   Fr= 1--   -1021.936                450.133                139.011
 Raman2 Fr= 1--       9.597                  6.661                 87.916
 ROA2   Fr= 1--   -5663.186               1727.931               7019.480
 CID2   Fr= 1--    -590.103                259.393                 79.843
 Raman3 Fr= 1--      19.194                 13.323                175.832
 ROA3   Fr= 1--  -22884.059               6996.581              28516.282
 CID3   Fr= 1--   -1192.258                525.155                162.179
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.04   0.00    -0.07   0.07   0.00     0.03   0.20   0.00
     2   7    -0.08   0.01   0.01     0.07  -0.00   0.04    -0.02  -0.10   0.08
     3   7     0.02  -0.02  -0.00     0.21  -0.01  -0.01    -0.12   0.02  -0.11
     4   7     0.02  -0.02   0.00     0.21  -0.01   0.01    -0.12   0.02   0.11
     5   7    -0.08   0.01  -0.01     0.07  -0.00  -0.04    -0.02  -0.10  -0.08
     6   6     0.05   0.00   0.02    -0.02  -0.00   0.04    -0.01  -0.03   0.07
     7   1     0.13  -0.00   0.01    -0.08   0.00   0.04    -0.01   0.03   0.13
     8   6     0.02  -0.00   0.02    -0.02  -0.01   0.02     0.01  -0.02  -0.06
     9   1     0.05  -0.00   0.03    -0.03   0.01   0.01     0.00   0.07  -0.11
    10   6    -0.08   0.00   0.02     0.04  -0.02   0.01     0.01  -0.13  -0.10
    11   1    -0.12   0.00   0.03     0.05  -0.02  -0.00     0.03  -0.16  -0.21
    12   6    -0.07   0.01   0.00     0.06  -0.02   0.01    -0.01  -0.17   0.01
    13   6     0.17  -0.01   0.01    -0.11  -0.03  -0.02     0.01  -0.02  -0.01
    14   1     0.38  -0.02   0.02    -0.48  -0.01  -0.03     0.14   0.08   0.12
    15   6    -0.16  -0.09  -0.01    -0.09  -0.09  -0.05     0.07  -0.04  -0.03
    16   1    -0.19  -0.25  -0.05    -0.11  -0.24  -0.15     0.09   0.04   0.05
    17   6     0.02   0.01  -0.00     0.01   0.00  -0.01    -0.00  -0.06  -0.01
    18   1     0.23  -0.08   0.08     0.15  -0.06   0.08    -0.19   0.03   0.07
    19   1     0.05   0.24  -0.09     0.03   0.15  -0.08    -0.03  -0.25   0.03
    20   6     0.01   0.01  -0.00     0.02   0.02  -0.02     0.02   0.08  -0.05
    21   1     0.01  -0.01  -0.00     0.01   0.03  -0.03     0.01   0.17  -0.18
    22   1     0.02   0.01  -0.01    -0.00   0.01  -0.02    -0.15   0.04  -0.01
    23   6     0.01   0.01   0.00     0.02   0.02   0.02     0.02   0.08   0.05
    24   1     0.02   0.01   0.01    -0.00   0.01   0.02    -0.15   0.04   0.01
    25   1     0.01  -0.01   0.00     0.01   0.03   0.03     0.01   0.17   0.18
    26   6     0.02   0.01   0.00     0.01   0.00   0.01    -0.00  -0.06   0.01
    27   1     0.05   0.24   0.09     0.03   0.15   0.08    -0.03  -0.25  -0.03
    28   1     0.23  -0.08  -0.08     0.15  -0.06  -0.08    -0.19   0.03  -0.07
    29   6    -0.16  -0.09   0.01    -0.09  -0.09   0.05     0.07  -0.04   0.03
    30   1    -0.19  -0.25   0.05    -0.11  -0.24   0.15     0.09   0.04  -0.05
    31   6     0.17  -0.01  -0.01    -0.11  -0.03   0.02     0.01  -0.02   0.01
    32   1     0.38  -0.02  -0.02    -0.48  -0.01   0.03     0.14   0.08  -0.12
    33   6    -0.07   0.01  -0.00     0.06  -0.02  -0.01    -0.01  -0.17  -0.01
    34   6    -0.08   0.00  -0.02     0.04  -0.02  -0.01     0.01  -0.13   0.10
    35   1    -0.12   0.00  -0.03     0.05  -0.02   0.00     0.03  -0.16   0.21
    36   6     0.02  -0.00  -0.02    -0.02  -0.01  -0.02     0.01  -0.02   0.06
    37   1     0.05  -0.00  -0.03    -0.03   0.01  -0.01     0.00   0.07   0.11
    38   6     0.05   0.00  -0.02    -0.02  -0.00  -0.04    -0.01  -0.03  -0.07
    39   1     0.13  -0.00  -0.01    -0.08   0.00  -0.04    -0.01   0.03  -0.13
                     22                     23                     24
                      A                      B                      A
 Frequencies --    470.5519               489.8625               573.8950
 Red. masses --      3.0700                 2.3348                 5.3475
 Frc consts  --      0.4005                 0.3301                 1.0377
 IR Inten    --      1.1387                 4.0366                 1.3244
 RamAct Fr= 1--   3522.4695                 5.1059             20718.1966
  Dep-P Fr= 1--      0.2973                 0.7500                 0.3238
  Dep-U Fr= 1--      0.4583                 0.8571                 0.4892
 Alpha2 Fr= 1--     36.4242                 0.0000               197.6589
 Beta2  Fr= 1--    269.0547                 0.7294              1689.0783
 AlphaG Fr= 1--  -2119.7281                -0.0000            -12875.8846
 Gamma2 Fr= 1-- -10094.7483                56.4250            -71377.4147
 Delta2 Fr= 1--     69.4522                -0.6146               358.5919
 Raman1 Fr= 1--   14089.878                 20.424              82872.786
 ROA1   Fr= 1-- -966873.366               5397.131           -6840756.872
 CID1   Fr= 1--     -68.622                264.260                -82.545
 Raman2 Fr= 1--    3228.656                  8.753              20268.940
 ROA2   Fr= 1-- -242829.577               1359.115           -1715926.688
 CID2   Fr= 1--     -75.211                155.275                -84.658
 Raman3 Fr= 1--    6457.312                 17.506              40537.880
 ROA3   Fr= 1-- -966873.366               5397.131           -6840756.872
 CID3   Fr= 1--    -149.733                308.304               -168.750
 RC180  Fr= 1--      -0.083                  0.714                 -0.022
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.04    -0.00   0.04  -0.00     0.00   0.00   0.06
     2   7    -0.01   0.03  -0.01     0.00  -0.04   0.00     0.00  -0.08   0.01
     3   7     0.03  -0.01  -0.03     0.01   0.02   0.03     0.03   0.26  -0.05
     4   7    -0.03   0.01  -0.03     0.01   0.02  -0.03    -0.03  -0.26  -0.05
     5   7     0.01  -0.03  -0.01     0.00  -0.04  -0.00    -0.00   0.08   0.01
     6   6     0.00   0.00  -0.00     0.00  -0.02  -0.01    -0.01  -0.01   0.01
     7   1     0.02  -0.02  -0.03    -0.00   0.01   0.01    -0.02   0.05   0.06
     8   6     0.00  -0.01   0.03     0.00  -0.01  -0.05     0.01  -0.00  -0.08
     9   1     0.01  -0.03   0.04     0.00   0.01  -0.07     0.02   0.05  -0.11
    10   6    -0.01   0.02   0.04     0.00  -0.04  -0.06     0.00  -0.07  -0.10
    11   1    -0.02   0.03   0.08     0.01  -0.06  -0.11     0.01  -0.11  -0.22
    12   6    -0.01   0.04  -0.01     0.00  -0.05  -0.00    -0.00  -0.08   0.02
    13   6     0.02  -0.00  -0.02     0.00   0.02   0.01    -0.00   0.25   0.01
    14   1     0.02  -0.01  -0.03    -0.01   0.03   0.03    -0.06   0.41   0.20
    15   6    -0.07   0.07  -0.11    -0.01   0.06   0.04    -0.03   0.07   0.05
    16   1    -0.06   0.15  -0.20    -0.01   0.06   0.03    -0.02   0.09   0.05
    17   6    -0.04   0.22  -0.05    -0.00   0.06   0.07     0.00   0.02  -0.01
    18   1     0.21   0.11  -0.07     0.18  -0.03  -0.05     0.06  -0.00  -0.01
    19   1    -0.00   0.46  -0.08     0.03   0.25   0.12     0.01   0.09  -0.03
    20   6    -0.02   0.02   0.08    -0.05  -0.09   0.13    -0.01   0.00   0.01
    21   1    -0.01   0.02   0.18    -0.03  -0.27   0.38    -0.01   0.01   0.00
    22   1     0.07  -0.11  -0.04     0.28   0.02   0.07    -0.02  -0.02   0.00
    23   6     0.02  -0.02   0.08    -0.05  -0.09  -0.13     0.01  -0.00   0.01
    24   1    -0.07   0.11  -0.04     0.28   0.02  -0.07     0.02   0.02   0.00
    25   1     0.01  -0.02   0.18    -0.03  -0.27  -0.38     0.01  -0.01   0.00
    26   6     0.04  -0.22  -0.05    -0.00   0.06  -0.07    -0.00  -0.02  -0.01
    27   1     0.00  -0.46  -0.08     0.03   0.25  -0.12    -0.01  -0.09  -0.03
    28   1    -0.21  -0.11  -0.07     0.18  -0.03   0.05    -0.06   0.00  -0.01
    29   6     0.07  -0.07  -0.11    -0.01   0.06  -0.04     0.03  -0.07   0.05
    30   1     0.06  -0.15  -0.20    -0.01   0.06  -0.03     0.02  -0.09   0.05
    31   6    -0.02   0.00  -0.02     0.00   0.02  -0.01     0.00  -0.25   0.01
    32   1    -0.02   0.01  -0.03    -0.01   0.03  -0.03     0.06  -0.41   0.20
    33   6     0.01  -0.04  -0.01     0.00  -0.05   0.00     0.00   0.08   0.02
    34   6     0.01  -0.02   0.04     0.00  -0.04   0.06    -0.00   0.07  -0.10
    35   1     0.02  -0.03   0.08     0.01  -0.06   0.11    -0.01   0.11  -0.22
    36   6    -0.00   0.01   0.03     0.00  -0.01   0.05    -0.01   0.00  -0.08
    37   1    -0.01   0.03   0.04     0.00   0.01   0.07    -0.02  -0.05  -0.11
    38   6    -0.00  -0.00  -0.00     0.00  -0.02   0.01     0.01   0.01   0.01
    39   1    -0.02   0.02  -0.03    -0.00   0.01  -0.01     0.02  -0.05   0.06
                     25                     26                     27
                      A                      B                      B
 Frequencies --    608.6311               612.0366               615.4482
 Red. masses --      2.8298                 4.4663                 3.1206
 Frc consts  --      0.6176                 0.9857                 0.6964
 IR Inten    --      0.0001                 3.7047                13.1535
 RamAct Fr= 1--     44.3779                 0.7664                 0.0131
  Dep-P Fr= 1--      0.3504                 0.7500                 0.7500
  Dep-U Fr= 1--      0.5190                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.3891                 0.0000                 0.0000
 Beta2  Fr= 1--      3.8385                 0.1095                 0.0019
 AlphaG Fr= 1--    -25.7936                -0.0000                 0.0000
 Gamma2 Fr= 1--   -142.8006                49.5957                -6.8603
 Delta2 Fr= 1--      5.4856                 0.0827                -0.1615
 Raman1 Fr= 1--     177.512                  3.065                  0.052
 ROA1   Fr= 1--  -13533.322               4763.834               -663.755
 CID1   Fr= 1--     -76.239               1554.055             -12674.340
 Raman2 Fr= 1--      46.061                  1.314                  0.022
 ROA2   Fr= 1--   -3471.100               1189.636               -163.354
 CID2   Fr= 1--     -75.358                905.525              -7278.214
 Raman3 Fr= 1--      92.123                  2.628                  0.045
 ROA3   Fr= 1--  -13533.322               4763.834               -663.755
 CID3   Fr= 1--    -146.905               1813.065             -14786.730
 RC180  Fr= 1--       0.038                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00    -0.00  -0.08   0.00    -0.00   0.02   0.00
     2   7     0.06   0.00   0.00     0.02  -0.05   0.00     0.06   0.01   0.00
     3   7    -0.01  -0.01   0.00     0.03   0.20  -0.06    -0.02  -0.05   0.02
     4   7     0.01   0.01   0.00     0.03   0.20   0.06    -0.02  -0.05  -0.02
     5   7    -0.06  -0.00   0.00     0.02  -0.05  -0.00     0.06   0.01  -0.00
     6   6    -0.12  -0.01  -0.01    -0.04   0.00  -0.00    -0.13  -0.01  -0.01
     7   1    -0.47  -0.02  -0.03    -0.15   0.03   0.02    -0.44  -0.03  -0.03
     8   6     0.19   0.01   0.01     0.07   0.01  -0.02     0.19   0.01   0.02
     9   1     0.22   0.01   0.01     0.09   0.03  -0.03     0.24   0.01   0.02
    10   6    -0.15  -0.01  -0.01    -0.05  -0.03  -0.04    -0.15  -0.00  -0.00
    11   1    -0.38  -0.02  -0.02    -0.13  -0.05  -0.10    -0.37  -0.01   0.00
    12   6     0.06   0.00   0.00     0.03  -0.02   0.01     0.07   0.01   0.00
    13   6     0.02  -0.00   0.00     0.01   0.21  -0.01     0.02  -0.05   0.00
    14   1    -0.03  -0.01  -0.01    -0.08   0.34   0.13    -0.03  -0.09  -0.04
    15   6    -0.00  -0.00   0.00    -0.06  -0.06   0.02     0.01   0.02  -0.00
    16   1    -0.00   0.00   0.01    -0.07  -0.19   0.08     0.02   0.05  -0.01
    17   6     0.00  -0.00  -0.00     0.04  -0.11   0.08    -0.01   0.03  -0.02
    18   1     0.00  -0.00  -0.00     0.01  -0.10   0.16    -0.01   0.03  -0.04
    19   1     0.00   0.00  -0.00     0.03  -0.13   0.07    -0.01   0.03  -0.02
    20   6     0.00  -0.00  -0.00     0.01   0.01   0.03    -0.00  -0.00  -0.01
    21   1     0.00  -0.00  -0.00    -0.00   0.08  -0.10     0.00  -0.02   0.02
    22   1    -0.00   0.00  -0.00    -0.14   0.08   0.13     0.03  -0.02  -0.03
    23   6    -0.00   0.00  -0.00     0.01   0.01  -0.03    -0.00  -0.00   0.01
    24   1     0.00  -0.00  -0.00    -0.14   0.08  -0.13     0.03  -0.02   0.03
    25   1    -0.00   0.00  -0.00    -0.00   0.08   0.10     0.00  -0.02  -0.02
    26   6    -0.00   0.00  -0.00     0.04  -0.11  -0.08    -0.01   0.03   0.02
    27   1    -0.00  -0.00  -0.00     0.03  -0.13  -0.07    -0.01   0.03   0.02
    28   1    -0.00   0.00  -0.00     0.01  -0.10  -0.16    -0.01   0.03   0.04
    29   6     0.00   0.00   0.00    -0.06  -0.06  -0.02     0.01   0.02   0.00
    30   1     0.00  -0.00   0.01    -0.07  -0.19  -0.08     0.02   0.05   0.01
    31   6    -0.02   0.00   0.00     0.01   0.21   0.01     0.02  -0.05  -0.00
    32   1     0.03   0.01  -0.01    -0.08   0.34  -0.13    -0.03  -0.09   0.04
    33   6    -0.06  -0.00   0.00     0.03  -0.02  -0.01     0.07   0.01  -0.00
    34   6     0.15   0.01  -0.01    -0.05  -0.03   0.04    -0.15  -0.00   0.00
    35   1     0.38   0.02  -0.02    -0.13  -0.05   0.10    -0.37  -0.01  -0.00
    36   6    -0.19  -0.01   0.01     0.07   0.01   0.02     0.19   0.01  -0.02
    37   1    -0.22  -0.01   0.01     0.09   0.03   0.03     0.24   0.01  -0.02
    38   6     0.12   0.01  -0.01    -0.04   0.00   0.00    -0.13  -0.01   0.01
    39   1     0.47   0.02  -0.03    -0.15   0.03  -0.02    -0.44  -0.03   0.03
                     28                     29                     30
                      B                      A                      B
 Frequencies --    661.8961               662.6128               696.8617
 Red. masses --      3.5929                 5.3363                 3.7105
 Frc consts  --      0.9274                 1.3804                 1.0616
 IR Inten    --     12.4984                 0.0009                13.5540
 RamAct Fr= 1--      5.3288             48664.9760                 0.5848
  Dep-P Fr= 1--      0.7500                 0.3311                 0.7500
  Dep-U Fr= 1--      0.8571                 0.4975                 0.8571
 Alpha2 Fr= 1--      0.0000               453.7147                 0.0000
 Beta2  Fr= 1--      0.7613              4035.4022                 0.0835
 AlphaG Fr= 1--     -0.0000            -24722.0061                 0.0000
 Gamma2 Fr= 1--     55.6985           -174005.7651                -8.3380
 Delta2 Fr= 1--      3.9157               487.3260                -0.0682
 Raman1 Fr= 1--      21.315             194659.904                  2.339
 ROA1   Fr= 1--    5472.361           ************               -802.627
 CID1   Fr= 1--     256.733                -85.734               -343.133
 Raman2 Fr= 1--       9.135              48424.827                  1.002
 ROA2   Fr= 1--    1305.438           -4180036.972               -199.565
 CID2   Fr= 1--     142.903                -86.320               -199.072
 Raman3 Fr= 1--      18.270              96849.654                  2.005
 ROA3   Fr= 1--    5472.361           ************               -802.627
 CID3   Fr= 1--     299.522               -172.318               -400.322
 RC180  Fr= 1--       0.714                 -0.005                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.04  -0.00     0.00  -0.00  -0.04     0.00  -0.00   0.00
     2   7    -0.03  -0.03  -0.04    -0.04  -0.03  -0.05    -0.21  -0.01  -0.00
     3   7     0.04  -0.02   0.20     0.06  -0.04   0.24    -0.01  -0.00  -0.03
     4   7     0.04  -0.02  -0.20    -0.06   0.04   0.24    -0.01  -0.00   0.03
     5   7    -0.03  -0.03   0.04     0.04   0.03  -0.05    -0.21  -0.01   0.00
     6   6     0.02  -0.03  -0.06     0.02  -0.03  -0.08     0.10   0.01   0.02
     7   1     0.04  -0.01  -0.04     0.07  -0.01  -0.06     0.16   0.01   0.02
     8   6     0.00  -0.02  -0.08     0.01  -0.02  -0.09     0.01   0.00   0.01
     9   1    -0.02  -0.04  -0.08    -0.01  -0.05  -0.08    -0.33  -0.01  -0.01
    10   6    -0.01   0.01  -0.06    -0.01   0.03  -0.06    -0.03  -0.01   0.01
    11   1    -0.04  -0.01  -0.12    -0.04   0.01  -0.13    -0.45  -0.02  -0.01
    12   6     0.03  -0.00   0.04     0.02   0.00   0.05     0.24   0.01   0.00
    13   6     0.01  -0.00   0.12     0.02  -0.03   0.15    -0.03  -0.00  -0.03
    14   1    -0.08  -0.05   0.06    -0.10  -0.11   0.07    -0.20  -0.00  -0.04
    15   6    -0.07   0.07   0.12    -0.14   0.06   0.14     0.02  -0.00  -0.01
    16   1    -0.08   0.00   0.15    -0.12   0.22   0.07     0.03   0.03  -0.00
    17   6     0.02  -0.03   0.02    -0.03   0.04  -0.05     0.00   0.00  -0.00
    18   1    -0.15   0.05  -0.04     0.17  -0.06  -0.06     0.01   0.00  -0.00
    19   1    -0.01  -0.18  -0.11    -0.01   0.27  -0.24     0.00   0.01   0.02
    20   6     0.05  -0.04  -0.04     0.02  -0.01  -0.12    -0.01   0.01   0.00
    21   1     0.03   0.16  -0.34     0.02  -0.03  -0.09    -0.01  -0.02   0.05
    22   1    -0.31  -0.08   0.09     0.05   0.05  -0.10     0.04   0.01  -0.01
    23   6     0.05  -0.04   0.04    -0.02   0.01  -0.12    -0.01   0.01  -0.00
    24   1    -0.31  -0.08  -0.09    -0.05  -0.05  -0.10     0.04   0.01   0.01
    25   1     0.03   0.16   0.34    -0.02   0.03  -0.09    -0.01  -0.02  -0.05
    26   6     0.02  -0.03  -0.02     0.03  -0.04  -0.05     0.00   0.00   0.00
    27   1    -0.01  -0.18   0.11     0.01  -0.27  -0.24     0.00   0.01  -0.02
    28   1    -0.15   0.05   0.04    -0.17   0.06  -0.06     0.01   0.00   0.00
    29   6    -0.07   0.07  -0.12     0.14  -0.06   0.14     0.02  -0.00   0.01
    30   1    -0.08   0.00  -0.15     0.12  -0.22   0.07     0.03   0.03   0.00
    31   6     0.01  -0.00  -0.12    -0.02   0.03   0.15    -0.03  -0.00   0.03
    32   1    -0.08  -0.05  -0.06     0.10   0.11   0.07    -0.20  -0.00   0.04
    33   6     0.03  -0.00  -0.04    -0.02  -0.00   0.05     0.24   0.01  -0.00
    34   6    -0.01   0.01   0.06     0.01  -0.03  -0.06    -0.03  -0.01  -0.01
    35   1    -0.04  -0.01   0.12     0.04  -0.01  -0.13    -0.45  -0.02   0.01
    36   6     0.00  -0.02   0.08    -0.01   0.02  -0.09     0.01   0.00  -0.01
    37   1    -0.02  -0.04   0.08     0.01   0.05  -0.08    -0.33  -0.01   0.01
    38   6     0.02  -0.03   0.06    -0.02   0.03  -0.08     0.10   0.01  -0.02
    39   1     0.04  -0.01   0.04    -0.07   0.01  -0.06     0.16   0.01  -0.02
                     31                     32                     33
                      A                      A                      B
 Frequencies --    697.6312               738.1509               741.6840
 Red. masses --      3.7056                 1.3191                 1.3341
 Frc consts  --      1.0626                 0.4235                 0.4324
 IR Inten    --      0.1141                 0.5979               111.5325
 RamAct Fr= 1--    250.8277                56.9208                14.8588
  Dep-P Fr= 1--      0.2047                 0.2911                 0.7500
  Dep-U Fr= 1--      0.3398                 0.4510                 0.8571
 Alpha2 Fr= 1--      3.3643                 0.5994                 0.0000
 Beta2  Fr= 1--     14.2047                 4.2782                 2.1227
 AlphaG Fr= 1--   -454.3692               -51.4739                -0.0000
 Gamma2 Fr= 1--  -1000.2889               171.4457               -20.6325
 Delta2 Fr= 1--    -12.4483                 5.7545                 5.4178
 Raman1 Fr= 1--    1003.311                227.683                 59.435
 ROA1   Fr= 1--  -96426.081              16642.930              -1807.354
 CID1   Fr= 1--     -96.108                 73.097                -30.409
 Raman2 Fr= 1--     170.456                 51.338                 25.472
 ROA2   Fr= 1--  -23907.348               4068.660               -538.523
 CID2   Fr= 1--    -140.255                 79.252                -21.142
 Raman3 Fr= 1--     340.913                102.677                 50.944
 ROA3   Fr= 1--  -96426.081              16642.930              -1807.354
 CID3   Fr= 1--    -282.847                162.090                -35.477
 RC180  Fr= 1--      -0.320                 -0.098                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.21  -0.01  -0.00    -0.02  -0.00   0.00    -0.02  -0.00  -0.00
     3   7     0.01   0.00  -0.02    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.00  -0.02     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.21   0.01  -0.00     0.02   0.00   0.00    -0.02  -0.00   0.00
     6   6     0.09   0.01   0.02    -0.03  -0.00   0.00    -0.01  -0.00   0.00
     7   1     0.18   0.01   0.02     0.24   0.01   0.02     0.22   0.01   0.01
     8   6     0.02   0.00   0.01    -0.05  -0.00   0.00    -0.05  -0.00  -0.00
     9   1    -0.30  -0.01  -0.01     0.57   0.03   0.04     0.57   0.03   0.03
    10   6    -0.03  -0.01   0.01    -0.07  -0.01  -0.00    -0.07  -0.00  -0.00
    11   1    -0.46  -0.03  -0.01     0.30   0.01   0.02     0.32   0.01   0.02
    12   6     0.24   0.01   0.00     0.07   0.00   0.00     0.07   0.00   0.00
    13   6    -0.03   0.00  -0.03     0.00   0.00  -0.01     0.00  -0.00  -0.00
    14   1    -0.22   0.00  -0.04    -0.06  -0.00  -0.01    -0.06  -0.00  -0.01
    15   6     0.00  -0.01  -0.01    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    16   1     0.00  -0.02  -0.00    -0.00   0.00   0.00     0.00   0.01   0.00
    17   6     0.01  -0.02   0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    18   1     0.00  -0.01   0.02     0.01  -0.01   0.00    -0.00   0.00  -0.00
    19   1     0.01  -0.02   0.02     0.00   0.00   0.00     0.00  -0.00   0.00
    20   6    -0.00  -0.00   0.01    -0.00  -0.00   0.00    -0.00   0.00   0.00
    21   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    22   1    -0.01  -0.00   0.02    -0.00   0.00   0.00     0.00   0.00  -0.00
    23   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.00   0.00  -0.00
    24   1     0.01   0.00   0.02     0.00  -0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    26   6    -0.01   0.02   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01   0.02   0.02    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    28   1    -0.00   0.01   0.02    -0.01   0.01   0.00    -0.00   0.00   0.00
    29   6    -0.00   0.01  -0.01     0.00   0.00  -0.00     0.00   0.00   0.00
    30   1    -0.00   0.02  -0.00     0.00  -0.00   0.00     0.00   0.01  -0.00
    31   6     0.03  -0.00  -0.03    -0.00  -0.00  -0.01     0.00  -0.00   0.00
    32   1     0.22  -0.00  -0.04     0.06   0.00  -0.01    -0.06  -0.00   0.01
    33   6    -0.24  -0.01   0.00    -0.07  -0.00   0.00     0.07   0.00  -0.00
    34   6     0.03   0.01   0.01     0.07   0.01  -0.00    -0.07  -0.00   0.00
    35   1     0.46   0.03  -0.01    -0.30  -0.01   0.02     0.32   0.01  -0.02
    36   6    -0.02  -0.00   0.01     0.05   0.00   0.00    -0.05  -0.00   0.00
    37   1     0.30   0.01  -0.01    -0.57  -0.03   0.04     0.57   0.03  -0.03
    38   6    -0.09  -0.01   0.02     0.03   0.00   0.00    -0.01  -0.00  -0.00
    39   1    -0.18  -0.01   0.02    -0.24  -0.01   0.02     0.22   0.01  -0.01
                     34                     35                     36
                      A                      B                      A
 Frequencies --    784.2491               808.2602               821.4294
 Red. masses --      2.3116                 3.4449                 1.3973
 Frc consts  --      0.8377                 1.3260                 0.5555
 IR Inten    --     20.6494                11.1505                 0.0683
 RamAct Fr= 1--   1043.0657                 3.8254               344.3450
  Dep-P Fr= 1--      0.2811                 0.7500                 0.4733
  Dep-U Fr= 1--      0.4389                 0.8571                 0.6425
 Alpha2 Fr= 1--     11.3106                 0.0000                 1.9160
 Beta2  Fr= 1--     76.2981                 0.5465                36.8747
 AlphaG Fr= 1--   -701.0038                 0.0000                41.9456
 Gamma2 Fr= 1--  -2601.7747              -263.2138             -3731.7935
 Delta2 Fr= 1--     32.5944                -1.4362               -35.3593
 Raman1 Fr= 1--    4172.263                 15.302               1377.380
 ROA1   Fr= 1-- -248727.354             -25314.481            -359383.671
 CID1   Fr= 1--     -59.614              -1654.358               -260.918
 Raman2 Fr= 1--     915.577                  6.558                442.497
 ROA2   Fr= 1--  -62703.349              -6305.641             -89280.168
 CID2   Fr= 1--     -68.485               -961.538               -201.765
 Raman3 Fr= 1--    1831.154                 13.116                884.994
 ROA3   Fr= 1-- -248727.354             -25314.481            -359383.671
 CID3   Fr= 1--    -135.831              -1930.085               -406.086
 RC180  Fr= 1--      -0.122                  0.714                  0.285
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.01  -0.01  -0.02     0.00  -0.03  -0.04     0.03  -0.00   0.00
     3   7    -0.02   0.00   0.01    -0.02   0.01  -0.03     0.00   0.00  -0.00
     4   7     0.02  -0.00   0.01    -0.02   0.01   0.03    -0.00  -0.00  -0.00
     5   7     0.01   0.01  -0.02     0.00  -0.03   0.04    -0.03   0.00   0.00
     6   6     0.00  -0.02  -0.05     0.00  -0.03  -0.09    -0.11  -0.00  -0.01
     7   1     0.03  -0.00  -0.04     0.02  -0.00  -0.07     0.50   0.03   0.04
     8   6     0.00  -0.00  -0.05     0.00  -0.00  -0.09     0.00  -0.00   0.00
     9   1     0.03  -0.06  -0.01     0.02  -0.12  -0.01     0.12   0.00   0.01
    10   6    -0.00   0.05  -0.01    -0.00   0.12  -0.01     0.07   0.00   0.00
    11   1    -0.03   0.04  -0.04    -0.03   0.10  -0.06    -0.46  -0.02  -0.03
    12   6     0.02   0.01   0.05     0.00   0.01   0.10    -0.01  -0.00   0.00
    13   6    -0.02  -0.01   0.10    -0.02  -0.02   0.20    -0.01   0.00   0.00
    14   1     0.02   0.04   0.17    -0.05   0.13   0.37     0.08   0.00   0.01
    15   6     0.12   0.04  -0.03     0.05  -0.09  -0.07    -0.00  -0.00  -0.00
    16   1     0.10  -0.07   0.05     0.05  -0.07  -0.08    -0.00  -0.00  -0.01
    17   6     0.05   0.12  -0.01    -0.01  -0.02  -0.05    -0.00  -0.00  -0.00
    18   1    -0.38   0.32  -0.04     0.08  -0.06   0.09     0.02  -0.01  -0.00
    19   1    -0.02  -0.34   0.06     0.01   0.06   0.05     0.00   0.02   0.00
    20   6     0.04   0.05   0.00    -0.04   0.06  -0.04    -0.00  -0.00  -0.00
    21   1     0.03   0.03  -0.11    -0.02  -0.14   0.21    -0.00  -0.00   0.01
    22   1    -0.05  -0.03  -0.01     0.26   0.05  -0.16     0.01  -0.00  -0.00
    23   6    -0.04  -0.05   0.00    -0.04   0.06   0.04     0.00   0.00  -0.00
    24   1     0.05   0.03  -0.01     0.26   0.05   0.16    -0.01   0.00  -0.00
    25   1    -0.03  -0.03  -0.11    -0.02  -0.14  -0.21     0.00   0.00   0.01
    26   6    -0.05  -0.12  -0.01    -0.01  -0.02   0.05     0.00   0.00  -0.00
    27   1     0.02   0.34   0.06     0.01   0.06  -0.05    -0.00  -0.02   0.00
    28   1     0.38  -0.32  -0.04     0.08  -0.06  -0.09    -0.02   0.01  -0.00
    29   6    -0.12  -0.04  -0.03     0.05  -0.09   0.07     0.00   0.00  -0.00
    30   1    -0.10   0.07   0.05     0.05  -0.07   0.08     0.00   0.00  -0.01
    31   6     0.02   0.01   0.10    -0.02  -0.02  -0.20     0.01  -0.00   0.00
    32   1    -0.02  -0.04   0.17    -0.05   0.13  -0.37    -0.08  -0.00   0.01
    33   6    -0.02  -0.01   0.05     0.00   0.01  -0.10     0.01   0.00   0.00
    34   6     0.00  -0.05  -0.01    -0.00   0.12   0.01    -0.07  -0.00   0.00
    35   1     0.03  -0.04  -0.04    -0.03   0.10   0.06     0.46   0.02  -0.03
    36   6    -0.00   0.00  -0.05     0.00  -0.00   0.09    -0.00   0.00   0.00
    37   1    -0.03   0.06  -0.01     0.02  -0.12   0.01    -0.12  -0.00   0.01
    38   6    -0.00   0.02  -0.05     0.00  -0.03   0.09     0.11   0.00  -0.01
    39   1    -0.03   0.00  -0.04     0.02  -0.00   0.07    -0.50  -0.03   0.04
                     37                     38                     39
                      B                      A                      A
 Frequencies --    828.3827               832.4511               852.6933
 Red. masses --      1.3278                 3.5105                 1.7863
 Frc consts  --      0.5369                 1.4333                 0.7652
 IR Inten    --      1.0153                34.8498                13.9749
 RamAct Fr= 1--      5.5956               166.3713               115.0812
  Dep-P Fr= 1--      0.7500                 0.5687                 0.2871
  Dep-U Fr= 1--      0.8571                 0.7250                 0.4461
 Alpha2 Fr= 1--      0.0000                 0.5698                 1.2263
 Beta2  Fr= 1--      0.7994                20.1040                 8.5570
 AlphaG Fr= 1--     -0.0000               -96.1268               -36.5753
 Gamma2 Fr= 1--     -6.1186              -731.3546              -402.6793
 Delta2 Fr= 1--     -0.5645                -6.8755                 8.1378
 Raman1 Fr= 1--      22.382                665.485                460.325
 ROA1   Fr= 1--    -605.451             -70430.058             -38396.804
 CID1   Fr= 1--     -27.050               -105.833                -83.412
 Raman2 Fr= 1--       9.592                241.248                102.683
 ROA2   Fr= 1--    -142.330             -17497.507              -9729.406
 CID2   Fr= 1--     -14.838                -72.529                -94.751
 Raman3 Fr= 1--      19.185                482.496                205.367
 ROA3   Fr= 1--    -605.451             -70430.058             -38396.804
 CID3   Fr= 1--     -31.559               -145.970               -186.967
 RC180  Fr= 1--       0.714                  0.450                 -0.108
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00   0.00     0.00  -0.00   0.02     0.00  -0.00  -0.00
     2   7    -0.02  -0.00  -0.00    -0.00  -0.02  -0.03     0.00   0.01   0.00
     3   7    -0.01  -0.00  -0.00    -0.01   0.00  -0.07     0.01  -0.01   0.02
     4   7    -0.01  -0.00   0.00     0.01  -0.00  -0.07    -0.01   0.01   0.02
     5   7    -0.02  -0.00   0.00     0.00   0.02  -0.03    -0.00  -0.01   0.00
     6   6     0.08   0.00   0.00     0.01  -0.03  -0.08    -0.01   0.00   0.01
     7   1    -0.42  -0.02  -0.03    -0.02  -0.01  -0.06     0.04   0.00   0.01
     8   6     0.02   0.00   0.00     0.00  -0.00  -0.07     0.01  -0.00   0.01
     9   1    -0.23  -0.01  -0.01     0.00  -0.12   0.00    -0.03   0.02  -0.00
    10   6    -0.08  -0.00  -0.00    -0.01   0.11  -0.00    -0.00  -0.02  -0.00
    11   1     0.50   0.03   0.03     0.01   0.10  -0.02     0.02  -0.02   0.00
    12   6     0.01  -0.00   0.00     0.00   0.01   0.08    -0.01   0.00  -0.01
    13   6     0.01  -0.00   0.00    -0.01  -0.04   0.15     0.01  -0.00  -0.02
    14   1    -0.08   0.00  -0.00    -0.06   0.10   0.31    -0.02  -0.05  -0.07
    15   6     0.00  -0.00  -0.00     0.02  -0.05  -0.09    -0.04   0.05   0.01
    16   1     0.00   0.00   0.00     0.01  -0.07  -0.13    -0.03   0.09   0.01
    17   6     0.00  -0.00  -0.00    -0.02  -0.13  -0.04     0.05  -0.02  -0.07
    18   1    -0.00   0.00   0.00     0.26  -0.26  -0.12    -0.10   0.04  -0.20
    19   1     0.00  -0.00   0.00     0.03   0.15   0.05     0.02  -0.18  -0.28
    20   6    -0.00   0.00  -0.00    -0.08  -0.09   0.09     0.01  -0.08   0.11
    21   1    -0.00  -0.01   0.01    -0.07  -0.04   0.17    -0.02  -0.01  -0.28
    22   1     0.01   0.00  -0.00    -0.03  -0.12   0.05    -0.36  -0.20   0.19
    23   6    -0.00   0.00   0.00     0.08   0.09   0.09    -0.01   0.08   0.11
    24   1     0.01   0.00   0.00     0.03   0.12   0.05     0.36   0.20   0.19
    25   1    -0.00  -0.01  -0.01     0.07   0.04   0.17     0.02   0.01  -0.28
    26   6     0.00  -0.00   0.00     0.02   0.13  -0.04    -0.05   0.02  -0.07
    27   1     0.00  -0.00  -0.00    -0.03  -0.15   0.05    -0.02   0.18  -0.28
    28   1    -0.00   0.00  -0.00    -0.26   0.26  -0.12     0.10  -0.04  -0.20
    29   6     0.00  -0.00   0.00    -0.02   0.05  -0.09     0.04  -0.05   0.01
    30   1     0.00   0.00  -0.00    -0.01   0.07  -0.13     0.03  -0.09   0.01
    31   6     0.01  -0.00  -0.00     0.01   0.04   0.15    -0.01   0.00  -0.02
    32   1    -0.08   0.00   0.00     0.06  -0.10   0.31     0.02   0.05  -0.07
    33   6     0.01  -0.00  -0.00    -0.00  -0.01   0.08     0.01  -0.00  -0.01
    34   6    -0.08  -0.00   0.00     0.01  -0.11  -0.00     0.00   0.02  -0.00
    35   1     0.50   0.03  -0.03    -0.01  -0.10  -0.02    -0.02   0.02   0.00
    36   6     0.02   0.00  -0.00    -0.00   0.00  -0.07    -0.01   0.00   0.01
    37   1    -0.23  -0.01   0.01    -0.00   0.12   0.00     0.03  -0.02  -0.00
    38   6     0.08   0.00  -0.00    -0.01   0.03  -0.08     0.01  -0.00   0.01
    39   1    -0.42  -0.02   0.03     0.02   0.01  -0.06    -0.04  -0.00   0.01
                     40                     41                     42
                      A                      B                      B
 Frequencies --    859.3042               867.2933               882.5731
 Red. masses --      1.3650                 1.3610                 1.8945
 Frc consts  --      0.5938                 0.6032                 0.8695
 IR Inten    --      0.7634                 4.7569                 3.3158
 RamAct Fr= 1--      7.3938                 1.6055                 4.3107
  Dep-P Fr= 1--      0.7054                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8272                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0057                 0.0000                 0.0000
 Beta2  Fr= 1--      1.0194                 0.2294                 0.6158
 AlphaG Fr= 1--      0.4954                 0.0000                 0.0000
 Gamma2 Fr= 1--      2.5111                -1.8365              -106.6866
 Delta2 Fr= 1--      1.0052                -0.0553                -1.0651
 Raman1 Fr= 1--      29.575                  6.422                 17.243
 ROA1   Fr= 1--     273.231               -178.071             -10275.995
 CID1   Fr= 1--       9.239                -27.729               -595.955
 Raman2 Fr= 1--      12.233                  2.752                  7.390
 ROA2   Fr= 1--      52.225                -43.633              -2551.958
 CID2   Fr= 1--       4.269                -15.854               -345.335
 Raman3 Fr= 1--      24.466                  5.504                 14.780
 ROA3   Fr= 1--     273.231               -178.071             -10275.995
 CID3   Fr= 1--      11.168                -32.350               -695.281
 RC180  Fr= 1--       0.654                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     2   7    -0.01   0.00   0.00     0.01   0.00   0.00    -0.00  -0.00  -0.01
     3   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.01  -0.09
     4   7    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.09
     5   7     0.01  -0.00   0.00     0.01   0.00  -0.00    -0.00  -0.00   0.01
     6   6     0.07   0.00   0.01    -0.09  -0.00  -0.00     0.00  -0.00  -0.03
     7   1    -0.39  -0.03  -0.03     0.51   0.02   0.03     0.00  -0.00  -0.03
     8   6    -0.08  -0.00  -0.00     0.08   0.00   0.00     0.00   0.01  -0.01
     9   1     0.43   0.03   0.02    -0.37  -0.02  -0.02    -0.01  -0.05   0.02
    10   6     0.06   0.00   0.00    -0.05  -0.00  -0.00    -0.00   0.04   0.01
    11   1    -0.38  -0.02  -0.02     0.29   0.01   0.02     0.01   0.04   0.02
    12   6    -0.01  -0.00  -0.00     0.01   0.00   0.00     0.00  -0.01   0.02
    13   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.01  -0.05   0.04
    14   1     0.03  -0.00  -0.00    -0.01  -0.00  -0.00     0.00   0.01   0.11
    15   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.05  -0.06
    16   1    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.15  -0.19
    17   6     0.00  -0.00  -0.01     0.00  -0.00  -0.00    -0.04  -0.02   0.04
    18   1    -0.00  -0.00  -0.02    -0.00   0.00   0.00     0.17  -0.12  -0.02
    19   1     0.00  -0.00  -0.01     0.00  -0.00   0.00    -0.01   0.19  -0.03
    20   6    -0.00  -0.01   0.01    -0.00   0.00  -0.00     0.06  -0.05   0.09
    21   1    -0.00  -0.00  -0.01    -0.00  -0.00   0.00     0.04   0.33  -0.16
    22   1    -0.02  -0.01   0.01     0.00   0.00  -0.00    -0.32  -0.04   0.25
    23   6     0.00   0.01   0.01    -0.00   0.00   0.00     0.06  -0.05  -0.09
    24   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.32  -0.04  -0.25
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.00     0.04   0.33   0.16
    26   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.04  -0.02  -0.04
    27   1    -0.00   0.00  -0.01     0.00  -0.00  -0.00    -0.01   0.19   0.03
    28   1     0.00   0.00  -0.02    -0.00   0.00  -0.00     0.17  -0.12   0.02
    29   6     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.05   0.06
    30   1     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.15   0.19
    31   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01  -0.05  -0.04
    32   1    -0.03   0.00  -0.00    -0.01  -0.00   0.00     0.00   0.01  -0.11
    33   6     0.01   0.00  -0.00     0.01   0.00  -0.00     0.00  -0.01  -0.02
    34   6    -0.06  -0.00   0.00    -0.05  -0.00   0.00    -0.00   0.04  -0.01
    35   1     0.38   0.02  -0.02     0.29   0.01  -0.02     0.01   0.04  -0.02
    36   6     0.08   0.00  -0.00     0.08   0.00  -0.00     0.00   0.01   0.01
    37   1    -0.43  -0.03   0.02    -0.37  -0.02   0.02    -0.01  -0.05  -0.02
    38   6    -0.07  -0.00   0.01    -0.09  -0.00   0.00     0.00  -0.00   0.03
    39   1     0.39   0.03  -0.03     0.51   0.02  -0.03     0.00  -0.00   0.03
                     43                     44                     45
                      A                      B                      A
 Frequencies --    898.9353               922.0811               923.8041
 Red. masses --      2.1004                 4.6200                 4.5902
 Frc consts  --      1.0000                 2.3144                 2.3080
 IR Inten    --      2.8552                 1.7102                 3.9066
 RamAct Fr= 1--   3084.0882                26.2121               788.4322
  Dep-P Fr= 1--      0.3116                 0.7500                 0.2328
  Dep-U Fr= 1--      0.4752                 0.8571                 0.3777
 Alpha2 Fr= 1--     30.5405                 0.0000                 9.8005
 Beta2  Fr= 1--    244.2520                 3.7446                49.6300
 AlphaG Fr= 1--  -2153.2379                -0.0000              -487.1743
 Gamma2 Fr= 1--  -8736.6504               420.0508             -1986.9742
 Delta2 Fr= 1--     75.9439                 2.5671                26.5958
 Raman1 Fr= 1--   12336.353                104.848               3153.729
 ROA1   Fr= 1-- -836288.229              40407.027            -189898.461
 CID1   Fr= 1--     -67.791                385.385                -60.214
 Raman2 Fr= 1--    2931.024                 44.935                595.560
 ROA2   Fr= 1-- -210287.160              10060.683             -47900.148
 CID2   Fr= 1--     -71.745                223.894                -80.429
 Raman3 Fr= 1--    5862.049                 89.870               1191.121
 ROA3   Fr= 1-- -836288.229              40407.027            -189898.461
 CID3   Fr= 1--    -142.661                449.616               -159.428
 RC180  Fr= 1--      -0.050                  0.714                 -0.245
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.01    -0.00   0.01   0.00     0.00  -0.00   0.01
     2   7     0.00  -0.00  -0.00     0.01  -0.02  -0.13     0.01  -0.02  -0.13
     3   7     0.01   0.00  -0.06    -0.00  -0.01  -0.00    -0.00  -0.01   0.00
     4   7    -0.01  -0.00  -0.06    -0.00  -0.01   0.00     0.00   0.01   0.00
     5   7    -0.00   0.00  -0.00     0.01  -0.02   0.13    -0.01   0.02  -0.13
     6   6    -0.00  -0.00  -0.02     0.00   0.14  -0.18     0.01   0.14  -0.18
     7   1     0.01   0.00  -0.01     0.02   0.04  -0.28     0.00   0.03  -0.29
     8   6    -0.00   0.00  -0.01    -0.02   0.13   0.18    -0.02   0.13   0.18
     9   1     0.02  -0.04   0.02    -0.02   0.02   0.25    -0.01   0.02   0.25
    10   6     0.00   0.04   0.01     0.00  -0.14   0.07     0.00  -0.14   0.07
    11   1    -0.03   0.04   0.01     0.02  -0.25  -0.32     0.02  -0.25  -0.32
    12   6    -0.02  -0.00   0.02     0.00  -0.11   0.02     0.00  -0.11   0.01
    13   6     0.04  -0.02   0.03     0.01  -0.01   0.05     0.01  -0.01   0.05
    14   1    -0.17   0.06   0.10    -0.06   0.05   0.13    -0.05   0.06   0.13
    15   6    -0.12  -0.02  -0.05    -0.00   0.00   0.00     0.00  -0.00  -0.00
    16   1    -0.10   0.09  -0.14    -0.01  -0.02   0.01     0.00  -0.00  -0.01
    17   6     0.02  -0.02   0.08     0.01   0.01   0.00    -0.00  -0.00  -0.00
    18   1    -0.01   0.00   0.42    -0.03   0.02   0.02     0.00  -0.00  -0.00
    19   1     0.01  -0.07  -0.19     0.00  -0.03   0.00     0.00   0.00   0.00
    20   6     0.10   0.07  -0.00    -0.00  -0.00  -0.01    -0.00  -0.00   0.00
    21   1     0.08   0.07  -0.27    -0.00  -0.04  -0.00    -0.00  -0.00   0.00
    22   1    -0.14   0.16   0.15     0.02   0.00  -0.01     0.00  -0.01  -0.00
    23   6    -0.10  -0.07  -0.00    -0.00  -0.00   0.01     0.00   0.00   0.00
    24   1     0.14  -0.16   0.15     0.02   0.00   0.01    -0.00   0.01  -0.00
    25   1    -0.08  -0.07  -0.27    -0.00  -0.04   0.00     0.00   0.00   0.00
    26   6    -0.02   0.02   0.08     0.01   0.01  -0.00     0.00   0.00  -0.00
    27   1    -0.01   0.07  -0.19     0.00  -0.03  -0.00    -0.00  -0.00   0.00
    28   1     0.01  -0.00   0.42    -0.03   0.02  -0.02    -0.00   0.00  -0.00
    29   6     0.12   0.02  -0.05    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    30   1     0.10  -0.09  -0.14    -0.01  -0.02  -0.01    -0.00   0.00  -0.01
    31   6    -0.04   0.02   0.03     0.01  -0.01  -0.05    -0.01   0.01   0.05
    32   1     0.17  -0.06   0.10    -0.06   0.05  -0.13     0.05  -0.06   0.13
    33   6     0.02   0.00   0.02     0.00  -0.11  -0.02    -0.00   0.11   0.01
    34   6    -0.00  -0.04   0.01     0.00  -0.14  -0.07    -0.00   0.14   0.07
    35   1     0.03  -0.04   0.01     0.02  -0.25   0.32    -0.02   0.25  -0.32
    36   6     0.00  -0.00  -0.01    -0.02   0.13  -0.18     0.02  -0.13   0.18
    37   1    -0.02   0.04   0.02    -0.02   0.02  -0.25     0.01  -0.02   0.25
    38   6     0.00   0.00  -0.02     0.00   0.14   0.18    -0.01  -0.14  -0.18
    39   1    -0.01  -0.00  -0.01     0.02   0.04   0.28    -0.00  -0.03  -0.29
                     46                     47                     48
                      B                      B                      A
 Frequencies --    943.0352               959.2096               960.7671
 Red. masses --      1.8257                 1.6034                 1.4773
 Frc consts  --      0.9566                 0.8692                 0.8034
 IR Inten    --      6.5759                11.6951                 4.8305
 RamAct Fr= 1--     11.5399                 3.2890               294.0366
  Dep-P Fr= 1--      0.7500                 0.7500                 0.5636
  Dep-U Fr= 1--      0.8571                 0.8571                 0.7209
 Alpha2 Fr= 1--      0.0000                 0.0000                 1.0389
 Beta2  Fr= 1--      1.6486                 0.4699                35.3268
 AlphaG Fr= 1--     -0.0000                 0.0000                 4.6400
 Gamma2 Fr= 1--    -45.3575                51.7173             -3191.4337
 Delta2 Fr= 1--     -0.7814                 3.2965               -25.0895
 Raman1 Fr= 1--      46.159                 13.156               1176.146
 ROA1   Fr= 1--   -4379.321               5070.344            -307180.502
 CID1   Fr= 1--     -94.874                385.399               -261.175
 Raman2 Fr= 1--      19.783                  5.638                423.921
 ROA2   Fr= 1--   -1082.328               1214.842             -76393.693
 CID2   Fr= 1--     -54.711                215.461               -180.207
 Raman3 Fr= 1--      39.565                 11.277                847.842
 ROA3   Fr= 1--   -4379.321               5070.344            -307180.502
 CID3   Fr= 1--    -110.686                449.632               -362.308
 RC180  Fr= 1--       0.714                  0.714                  0.442
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00  -0.00     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     3   7    -0.01   0.01   0.08     0.03   0.01  -0.03     0.04   0.00   0.00
     4   7    -0.01   0.01  -0.08     0.03   0.01   0.03    -0.04  -0.00   0.00
     5   7    -0.00  -0.00   0.00     0.00  -0.01   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00  -0.00
     7   1    -0.02   0.00   0.00    -0.05   0.01   0.00    -0.04   0.00  -0.01
     8   6    -0.00   0.00   0.01     0.00  -0.00  -0.00     0.00   0.00   0.00
     9   1    -0.01   0.04  -0.02    -0.01  -0.04   0.02    -0.01  -0.02   0.01
    10   6    -0.00  -0.03  -0.01    -0.01   0.02   0.00    -0.01   0.00  -0.00
    11   1     0.02  -0.04  -0.05     0.05   0.02  -0.00     0.06  -0.00  -0.02
    12   6     0.01   0.00  -0.01     0.04  -0.00   0.01     0.04  -0.00   0.01
    13   6    -0.04   0.06  -0.01    -0.12  -0.01  -0.00    -0.13  -0.00  -0.01
    14   1     0.18   0.02  -0.04     0.60   0.02   0.09     0.67   0.00   0.07
    15   6     0.05  -0.05   0.01    -0.01  -0.01  -0.00    -0.02   0.00  -0.01
    16   1     0.07   0.15  -0.06    -0.03  -0.14  -0.01    -0.02   0.02  -0.08
    17   6    -0.11  -0.02   0.01     0.01   0.07   0.04    -0.01  -0.01   0.01
    18   1     0.27  -0.19   0.07    -0.14   0.14   0.08     0.02  -0.02   0.06
    19   1    -0.04   0.37   0.10    -0.01  -0.09   0.07    -0.00   0.02  -0.07
    20   6     0.04   0.00  -0.07     0.01  -0.04  -0.01     0.02   0.01   0.00
    21   1     0.05   0.25   0.07     0.01  -0.07  -0.06     0.02   0.01  -0.06
    22   1     0.00  -0.18  -0.16    -0.02  -0.10  -0.04    -0.04   0.03   0.04
    23   6     0.04   0.00   0.07     0.01  -0.04   0.01    -0.02  -0.01   0.00
    24   1     0.00  -0.18   0.16    -0.02  -0.10   0.04     0.04  -0.03   0.04
    25   1     0.05   0.25  -0.07     0.01  -0.07   0.06    -0.02  -0.01  -0.06
    26   6    -0.11  -0.02  -0.01     0.01   0.07  -0.04     0.01   0.01   0.01
    27   1    -0.04   0.37  -0.10    -0.01  -0.09  -0.07     0.00  -0.02  -0.07
    28   1     0.27  -0.19  -0.07    -0.14   0.14  -0.08    -0.02   0.02   0.06
    29   6     0.05  -0.05  -0.01    -0.01  -0.01   0.00     0.02  -0.00  -0.01
    30   1     0.07   0.15   0.06    -0.03  -0.14   0.01     0.02  -0.02  -0.08
    31   6    -0.04   0.06   0.01    -0.12  -0.01   0.00     0.13   0.00  -0.01
    32   1     0.18   0.02   0.04     0.60   0.02  -0.09    -0.67  -0.00   0.07
    33   6     0.01   0.00   0.01     0.04  -0.00  -0.01    -0.04   0.00   0.01
    34   6    -0.00  -0.03   0.01    -0.01   0.02  -0.00     0.01  -0.00  -0.00
    35   1     0.02  -0.04   0.05     0.05   0.02   0.00    -0.06   0.00  -0.02
    36   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.00  -0.00   0.00
    37   1    -0.01   0.04   0.02    -0.01  -0.04  -0.02     0.01   0.02   0.01
    38   6     0.00   0.00  -0.01     0.01   0.00   0.01    -0.00  -0.00  -0.00
    39   1    -0.02   0.00  -0.00    -0.05   0.01  -0.00     0.04  -0.00  -0.01
                     49                     50                     51
                      B                      B                      A
 Frequencies --    962.9280              1007.2084              1012.3833
 Red. masses --      2.0879                 2.1310                 2.2758
 Frc consts  --      1.1406                 1.2737                 1.3743
 IR Inten    --      3.0803                16.1337                16.0644
 RamAct Fr= 1--      8.2243                38.5508              9263.7773
  Dep-P Fr= 1--      0.7500                 0.7500                 0.4023
  Dep-U Fr= 1--      0.8571                 0.8571                 0.5738
 Alpha2 Fr= 1--      0.0000                 0.0000                68.0597
 Beta2  Fr= 1--      1.1749                 5.5073               885.8699
 AlphaG Fr= 1--     -0.0000                -0.0000             -4414.1346
 Gamma2 Fr= 1--    135.2978              -250.6123            -34966.3311
 Delta2 Fr= 1--      5.4922                 4.3539               -23.4848
 Raman1 Fr= 1--      32.897                154.203              37055.109
 ROA1   Fr= 1--   13164.339             -23919.453           -3357519.296
 CID1   Fr= 1--     400.166               -155.116                -90.609
 Raman2 Fr= 1--      14.099                 66.087              10630.438
 ROA2   Fr= 1--    3203.210              -6049.526            -839004.068
 CID2   Fr= 1--     227.198                -91.539                -78.925
 Raman3 Fr= 1--      28.198                132.174              21260.877
 ROA3   Fr= 1--   13164.339             -23919.453           -3357519.296
 CID3   Fr= 1--     466.861               -180.969               -157.920
 RC180  Fr= 1--       0.714                  0.714                  0.148
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00  -0.02   0.00    -0.00   0.00  -0.00
     2   7    -0.00  -0.01   0.01    -0.01   0.16  -0.01    -0.01   0.17  -0.01
     3   7    -0.02   0.00  -0.04    -0.00   0.01  -0.01    -0.00   0.01   0.00
     4   7    -0.02   0.00   0.04    -0.00   0.01   0.01     0.00  -0.01   0.00
     5   7    -0.00  -0.01  -0.01    -0.01   0.16   0.01     0.01  -0.17  -0.01
     6   6    -0.00  -0.00  -0.00    -0.00  -0.06   0.05    -0.00  -0.06   0.05
     7   1     0.03   0.02   0.01     0.03  -0.37  -0.24     0.05  -0.35  -0.23
     8   6    -0.00   0.00  -0.01     0.00   0.01   0.00     0.00  -0.00  -0.00
     9   1     0.01  -0.02   0.01    -0.01   0.38  -0.23    -0.01   0.40  -0.25
    10   6     0.01   0.02   0.01     0.01  -0.08  -0.03     0.01  -0.10  -0.04
    11   1    -0.04   0.03   0.04     0.01  -0.10  -0.07     0.01  -0.11  -0.06
    12   6    -0.02  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    13   6     0.07   0.00   0.00    -0.01  -0.02   0.06    -0.01  -0.01   0.07
    14   1    -0.39   0.05   0.02    -0.00   0.07   0.17    -0.01   0.07   0.17
    15   6     0.01  -0.04   0.01    -0.00   0.00  -0.02     0.00  -0.01  -0.03
    16   1     0.01  -0.08   0.03    -0.00  -0.00  -0.03     0.00  -0.00  -0.03
    17   6    -0.03   0.12   0.10     0.00   0.00   0.02     0.00  -0.01   0.00
    18   1    -0.12   0.17   0.21    -0.01   0.01   0.07     0.01  -0.02   0.04
    19   1    -0.04  -0.00   0.23     0.00  -0.02   0.02     0.00  -0.00   0.01
    20   6     0.04  -0.08  -0.07     0.00  -0.01  -0.00     0.00   0.00   0.01
    21   1     0.04   0.00  -0.08     0.00  -0.03  -0.02     0.00   0.01   0.01
    22   1    -0.04  -0.32  -0.18     0.00  -0.02  -0.01    -0.00   0.01   0.01
    23   6     0.04  -0.08   0.07     0.00  -0.01   0.00    -0.00  -0.00   0.01
    24   1    -0.04  -0.32   0.18     0.00  -0.02   0.01     0.00  -0.01   0.01
    25   1     0.04   0.00   0.08     0.00  -0.03   0.02    -0.00  -0.01   0.01
    26   6    -0.03   0.12  -0.10     0.00   0.00  -0.02    -0.00   0.01   0.00
    27   1    -0.04  -0.00  -0.23     0.00  -0.02  -0.02    -0.00   0.00   0.01
    28   1    -0.12   0.17  -0.21    -0.01   0.01  -0.07    -0.01   0.02   0.04
    29   6     0.01  -0.04  -0.01    -0.00   0.00   0.02    -0.00   0.01  -0.03
    30   1     0.01  -0.08  -0.03    -0.00  -0.00   0.03    -0.00   0.00  -0.03
    31   6     0.07   0.00  -0.00    -0.01  -0.02  -0.06     0.01   0.01   0.07
    32   1    -0.39   0.05  -0.02    -0.00   0.07  -0.17     0.01  -0.07   0.17
    33   6    -0.02  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.01  -0.00
    34   6     0.01   0.02  -0.01     0.01  -0.08   0.03    -0.01   0.10  -0.04
    35   1    -0.04   0.03  -0.04     0.01  -0.10   0.07    -0.01   0.11  -0.06
    36   6    -0.00   0.00   0.01     0.00   0.01  -0.00    -0.00   0.00  -0.00
    37   1     0.01  -0.02  -0.01    -0.01   0.38   0.23     0.01  -0.40  -0.25
    38   6    -0.00  -0.00   0.00    -0.00  -0.06  -0.05     0.00   0.06   0.05
    39   1     0.03   0.02  -0.01     0.03  -0.37   0.24    -0.05   0.35  -0.23
                     52                     53                     54
                      B                      B                      A
 Frequencies --   1061.9465              1063.6222              1064.2156
 Red. masses --      1.4776                 1.5365                 1.3924
 Frc consts  --      0.9818                 1.0241                 0.9291
 IR Inten    --     47.5000                39.5892               146.9072
 RamAct Fr= 1--     96.2032                36.0649              4116.7855
  Dep-P Fr= 1--      0.7500                 0.7500                 0.3890
  Dep-U Fr= 1--      0.8571                 0.8571                 0.5601
 Alpha2 Fr= 1--      0.0000                 0.0000                31.7021
 Beta2  Fr= 1--     13.7433                 5.1521               384.3132
 AlphaG Fr= 1--     -0.0000                -0.0000             -1825.0035
 Gamma2 Fr= 1--    945.8552               793.3721            -15251.2528
 Delta2 Fr= 1--     18.9675                 5.9473               -52.5427
 Raman1 Fr= 1--     384.813                144.260              16467.142
 ROA1   Fr= 1--   91409.060              76354.039           -1465801.637
 CID1   Fr= 1--     237.542                529.282                -89.014
 Raman2 Fr= 1--     164.920                 61.826               4611.758
 ROA2   Fr= 1--   22548.785              18993.352            -365609.726
 CID2   Fr= 1--     136.726                307.209                -79.278
 Raman3 Fr= 1--     329.839                123.651               9223.516
 ROA3   Fr= 1--   91409.060              76354.039           -1465801.637
 CID3   Fr= 1--     277.132                617.496               -158.920
 RC180  Fr= 1--       0.714                  0.714                  0.120
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.01   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.05  -0.01    -0.00   0.04   0.01     0.00  -0.06  -0.01
     3   7     0.01  -0.01  -0.01     0.01   0.00  -0.01     0.00  -0.01  -0.01
     4   7     0.01  -0.01   0.01     0.01   0.00   0.01    -0.00   0.01  -0.01
     5   7     0.00  -0.05   0.01    -0.00   0.04  -0.01    -0.00   0.06  -0.01
     6   6     0.00   0.01  -0.03    -0.00   0.01   0.02     0.00   0.01  -0.04
     7   1    -0.01   0.05   0.01    -0.00   0.00   0.02    -0.00   0.04  -0.01
     8   6     0.00   0.03  -0.04     0.00  -0.04   0.03     0.00   0.05  -0.05
     9   1    -0.00   0.27  -0.18     0.00  -0.29   0.18    -0.00   0.37  -0.25
    10   6    -0.00  -0.02   0.06     0.00   0.02  -0.05    -0.00  -0.03   0.07
    11   1    -0.03   0.08   0.43     0.02  -0.05  -0.31    -0.03   0.09   0.52
    12   6     0.00  -0.01  -0.02    -0.00   0.00   0.01     0.00  -0.01  -0.02
    13   6    -0.01  -0.01   0.01     0.00  -0.02  -0.01    -0.00   0.00   0.01
    14   1     0.03   0.00   0.03     0.01  -0.04  -0.03     0.02   0.03   0.05
    15   6    -0.02   0.05   0.00    -0.03   0.06  -0.01     0.00   0.00   0.01
    16   1    -0.01   0.20  -0.10    -0.01   0.27  -0.08    -0.00  -0.00  -0.02
    17   6     0.00  -0.04   0.05     0.01  -0.05   0.06    -0.01   0.01   0.01
    18   1     0.05  -0.06   0.24     0.06  -0.07   0.31    -0.00   0.00   0.01
    19   1     0.01   0.01  -0.07     0.01   0.01  -0.06    -0.01   0.01  -0.01
    20   6     0.00   0.01  -0.05     0.00   0.01  -0.06     0.00  -0.01  -0.01
    21   1    -0.00  -0.20  -0.06    -0.00  -0.23  -0.07     0.00  -0.02  -0.03
    22   1     0.07   0.06  -0.05     0.08   0.06  -0.06    -0.01  -0.03  -0.01
    23   6     0.00   0.01   0.05     0.00   0.01   0.06    -0.00   0.01  -0.01
    24   1     0.07   0.06   0.05     0.08   0.06   0.06     0.01   0.03  -0.01
    25   1    -0.00  -0.20   0.06    -0.00  -0.23   0.07    -0.00   0.02  -0.03
    26   6     0.00  -0.04  -0.05     0.01  -0.05  -0.06     0.01  -0.01   0.01
    27   1     0.01   0.01   0.07     0.01   0.01   0.06     0.01  -0.01  -0.01
    28   1     0.05  -0.06  -0.24     0.06  -0.07  -0.31     0.00  -0.00   0.01
    29   6    -0.02   0.05  -0.00    -0.03   0.06   0.01    -0.00  -0.00   0.01
    30   1    -0.01   0.20   0.10    -0.01   0.27   0.08     0.00   0.00  -0.02
    31   6    -0.01  -0.01  -0.01     0.00  -0.02   0.01     0.00  -0.00   0.01
    32   1     0.03   0.00  -0.03     0.01  -0.04   0.03    -0.02  -0.03   0.05
    33   6     0.00  -0.01   0.02    -0.00   0.00  -0.01    -0.00   0.01  -0.02
    34   6    -0.00  -0.02  -0.06     0.00   0.02   0.05     0.00   0.03   0.07
    35   1    -0.03   0.08  -0.43     0.02  -0.05   0.31     0.03  -0.09   0.52
    36   6     0.00   0.03   0.04     0.00  -0.04  -0.03    -0.00  -0.05  -0.05
    37   1    -0.00   0.27   0.18     0.00  -0.29  -0.18     0.00  -0.37  -0.25
    38   6     0.00   0.01   0.03    -0.00   0.01  -0.02    -0.00  -0.01  -0.04
    39   1    -0.01   0.05  -0.01    -0.00   0.00  -0.02     0.00  -0.04  -0.01
                     55                     56                     57
                      A                      A                      B
 Frequencies --   1074.1941              1078.4917              1100.5498
 Red. masses --      4.0317                 1.7311                 1.9122
 Frc consts  --      2.7409                 1.1863                 1.3646
 IR Inten    --     12.6541                 0.6377                 5.8839
 RamAct Fr= 1--  33431.0996                86.7523                67.8040
  Dep-P Fr= 1--      0.3336                 0.1799                 0.7500
  Dep-U Fr= 1--      0.5003                 0.3050                 0.8571
 Alpha2 Fr= 1--    309.3194                 1.2419                 0.0000
 Beta2  Fr= 1--   2787.3892                 4.4094                 9.6863
 AlphaG Fr= 1-- -19934.3698               -31.8569                -0.0000
 Gamma2 Fr= 1---119282.1235              -134.4025               202.8912
 Delta2 Fr= 1--    341.7811               -10.0031                -3.7047
 Raman1 Fr= 1--  133724.398                347.009                271.216
 ROA1   Fr= 1--************             -13222.738              19359.002
 CID1   Fr= 1--     -85.550                -38.105                 71.379
 Raman2 Fr= 1--   33448.670                 52.913                116.235
 ROA2   Fr= 1---2865505.214              -3145.636               4899.026
 CID2   Fr= 1--     -85.669                -59.449                 42.147
 Raman3 Fr= 1--   66897.341                105.826                232.471
 ROA3   Fr= 1--************             -13222.738              19359.002
 CID3   Fr= 1--    -171.010               -124.948                 83.275
 RC180  Fr= 1--       0.001                 -0.390                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.01    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.00     0.00  -0.01  -0.00    -0.00   0.05  -0.00
     3   7     0.04   0.02  -0.16     0.00   0.00   0.01     0.03   0.01  -0.07
     4   7    -0.04  -0.02  -0.16    -0.00  -0.00   0.01     0.03   0.01   0.07
     5   7     0.00  -0.05   0.00    -0.00   0.01  -0.00    -0.00   0.05   0.00
     6   6    -0.00   0.01  -0.00     0.00   0.00  -0.00    -0.00   0.04  -0.01
     7   1     0.01  -0.05  -0.06    -0.00   0.02   0.01    -0.01   0.09   0.04
     8   6     0.00  -0.01   0.01     0.00   0.00  -0.00     0.00  -0.04  -0.02
     9   1     0.01  -0.09   0.05     0.00   0.03  -0.02     0.01  -0.12   0.03
    10   6    -0.00   0.03  -0.00    -0.00  -0.01   0.01     0.00  -0.02   0.00
    11   1    -0.01   0.05   0.08    -0.00   0.00   0.05    -0.01   0.02   0.17
    12   6     0.00  -0.03  -0.01    -0.00   0.00  -0.00     0.00  -0.02  -0.01
    13   6     0.00  -0.12   0.01     0.00  -0.01   0.00    -0.00  -0.06   0.02
    14   1     0.01  -0.04   0.11     0.00  -0.04  -0.04     0.01  -0.00   0.09
    15   6    -0.02   0.22   0.12     0.02   0.05  -0.00    -0.03   0.08   0.08
    16   1     0.01   0.33   0.13     0.02   0.06   0.02    -0.05  -0.16   0.27
    17   6     0.01  -0.01   0.10     0.03  -0.06  -0.06    -0.00  -0.06   0.00
    18   1    -0.02   0.00  -0.28     0.04  -0.06  -0.26     0.05  -0.09  -0.20
    19   1     0.02   0.02   0.23     0.04  -0.01  -0.11     0.02   0.04   0.35
    20   6    -0.02  -0.08  -0.07    -0.00   0.14   0.05    -0.01   0.02  -0.06
    21   1    -0.01  -0.14  -0.04     0.01   0.24   0.21     0.02   0.23   0.19
    22   1     0.06   0.20   0.06     0.09   0.46   0.22     0.08  -0.08  -0.15
    23   6     0.02   0.08  -0.07     0.00  -0.14   0.05    -0.01   0.02   0.06
    24   1    -0.06  -0.20   0.06    -0.09  -0.46   0.22     0.08  -0.08   0.15
    25   1     0.01   0.14  -0.04    -0.01  -0.24   0.21     0.02   0.23  -0.19
    26   6    -0.01   0.01   0.10    -0.03   0.06  -0.06    -0.00  -0.06  -0.00
    27   1    -0.02  -0.02   0.23    -0.04   0.01  -0.11     0.02   0.04  -0.35
    28   1     0.02  -0.00  -0.28    -0.04   0.06  -0.26     0.05  -0.09   0.20
    29   6     0.02  -0.22   0.12    -0.02  -0.05  -0.00    -0.03   0.08  -0.08
    30   1    -0.01  -0.33   0.13    -0.02  -0.06   0.02    -0.05  -0.16  -0.27
    31   6    -0.00   0.12   0.01    -0.00   0.01   0.00    -0.00  -0.06  -0.02
    32   1    -0.01   0.04   0.11    -0.00   0.04  -0.04     0.01  -0.00  -0.09
    33   6    -0.00   0.03  -0.01     0.00  -0.00  -0.00     0.00  -0.02   0.01
    34   6     0.00  -0.03  -0.00     0.00   0.01   0.01     0.00  -0.02  -0.00
    35   1     0.01  -0.05   0.08     0.00  -0.00   0.05    -0.01   0.02  -0.17
    36   6    -0.00   0.01   0.01    -0.00  -0.00  -0.00     0.00  -0.04   0.02
    37   1    -0.01   0.09   0.05    -0.00  -0.03  -0.02     0.01  -0.12  -0.03
    38   6     0.00  -0.01  -0.00    -0.00  -0.00  -0.00    -0.00   0.04   0.01
    39   1    -0.01   0.05  -0.06     0.00  -0.02   0.01    -0.01   0.09  -0.04
                     58                     59                     60
                      B                      A                      A
 Frequencies --   1105.1744              1111.4035              1115.5841
 Red. masses --      2.4686                 2.2619                 2.7589
 Frc consts  --      1.7765                 1.6461                 2.0230
 IR Inten    --      1.6981                 2.1472                15.9117
 RamAct Fr= 1--     69.7128              8077.3423              9615.5653
  Dep-P Fr= 1--      0.7500                 0.4593                 0.2993
  Dep-U Fr= 1--      0.8571                 0.6295                 0.4607
 Alpha2 Fr= 1--      0.0000                47.6738                98.8229
 Beta2  Fr= 1--      9.9590               847.4315               738.3622
 AlphaG Fr= 1--     -0.0000             -3477.9439             -6323.8655
 Gamma2 Fr= 1--    721.4994            -30789.2800            -32074.1777
 Delta2 Fr= 1--     43.6135               -93.4426               323.9754
 Raman1 Fr= 1--     278.851              32309.369              38462.261
 ROA1   Fr= 1--   70659.578           -2958761.043           -3068753.842
 CID1   Fr= 1--     253.395                -91.576                -79.786
 Raman2 Fr= 1--     119.508              10169.178               8860.346
 ROA2   Fr= 1--   16967.079            -738195.178            -772372.067
 CID2   Fr= 1--     141.975                -72.591                -87.172
 Raman3 Fr= 1--     239.015              20338.356              17720.693
 ROA3   Fr= 1--   70659.578           -2958761.043           -3068753.842
 CID3   Fr= 1--     295.628               -145.477               -173.173
 RC180  Fr= 1--       0.714                  0.259                 -0.079
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.01  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2   7    -0.00   0.10  -0.01    -0.00   0.10  -0.00     0.00   0.00   0.00
     3   7    -0.02   0.00   0.04     0.00   0.01  -0.01     0.03   0.01  -0.10
     4   7    -0.02   0.00  -0.04    -0.00  -0.01  -0.01    -0.03  -0.01  -0.10
     5   7    -0.00   0.10   0.01     0.00  -0.10  -0.00    -0.00  -0.00   0.00
     6   6    -0.01   0.12  -0.00    -0.00   0.13  -0.01     0.00  -0.04  -0.00
     7   1    -0.03   0.38   0.23    -0.04   0.36   0.19     0.02  -0.17  -0.12
     8   6     0.01  -0.11  -0.06     0.01  -0.11  -0.06    -0.00   0.03   0.02
     9   1     0.01  -0.25   0.01     0.01  -0.32   0.06    -0.00   0.05   0.02
    10   6     0.01  -0.11  -0.00     0.00  -0.09  -0.00    -0.00   0.05   0.00
    11   1    -0.01  -0.04   0.29    -0.02  -0.01   0.33    -0.00   0.05  -0.02
    12   6     0.00  -0.00  -0.02     0.00  -0.02  -0.02     0.00  -0.03   0.00
    13   6    -0.00   0.01   0.04    -0.00  -0.02   0.04    -0.00  -0.06  -0.01
    14   1    -0.03   0.10   0.15    -0.01   0.10   0.18     0.03   0.04   0.10
    15   6     0.02  -0.05  -0.05    -0.01  -0.03   0.02    -0.06  -0.08   0.16
    16   1     0.03   0.04  -0.09    -0.01  -0.06   0.07    -0.07  -0.27   0.32
    17   6     0.00   0.03  -0.01     0.01   0.00  -0.03     0.01   0.03  -0.10
    18   1    -0.03   0.05   0.07    -0.01   0.01   0.06    -0.07   0.08   0.10
    19   1    -0.01  -0.02  -0.13     0.00  -0.02  -0.04    -0.01  -0.03  -0.23
    20   6     0.00  -0.01   0.04    -0.01   0.02   0.01    -0.03   0.07   0.03
    21   1    -0.01  -0.06  -0.07    -0.01   0.03   0.04    -0.02   0.10   0.13
    22   1    -0.05   0.02   0.07     0.01  -0.07  -0.05     0.04  -0.22  -0.17
    23   6     0.00  -0.01  -0.04     0.01  -0.02   0.01     0.03  -0.07   0.03
    24   1    -0.05   0.02  -0.07    -0.01   0.07  -0.05    -0.04   0.22  -0.17
    25   1    -0.01  -0.06   0.07     0.01  -0.03   0.04     0.02  -0.10   0.13
    26   6     0.00   0.03   0.01    -0.01  -0.00  -0.03    -0.01  -0.03  -0.10
    27   1    -0.01  -0.02   0.13    -0.00   0.02  -0.04     0.01   0.03  -0.23
    28   1    -0.03   0.05  -0.07     0.01  -0.01   0.06     0.07  -0.08   0.10
    29   6     0.02  -0.05   0.05     0.01   0.03   0.02     0.06   0.08   0.16
    30   1     0.03   0.04   0.09     0.01   0.06   0.07     0.07   0.27   0.32
    31   6    -0.00   0.01  -0.04     0.00   0.02   0.04     0.00   0.06  -0.01
    32   1    -0.03   0.10  -0.15     0.01  -0.10   0.18    -0.03  -0.04   0.10
    33   6     0.00  -0.00   0.02    -0.00   0.02  -0.02    -0.00   0.03   0.00
    34   6     0.01  -0.11   0.00    -0.00   0.09  -0.00     0.00  -0.05   0.00
    35   1    -0.01  -0.04  -0.29     0.02   0.01   0.33     0.00  -0.05  -0.02
    36   6     0.01  -0.11   0.06    -0.01   0.11  -0.06     0.00  -0.03   0.02
    37   1     0.01  -0.25  -0.01    -0.01   0.32   0.06     0.00  -0.05   0.02
    38   6    -0.01   0.12   0.00     0.00  -0.13  -0.01    -0.00   0.04  -0.00
    39   1    -0.03   0.38  -0.23     0.04  -0.36   0.19    -0.02   0.17  -0.12
                     61                     62                     63
                      A                      B                      A
 Frequencies --   1153.1932              1174.2867              1230.0317
 Red. masses --      2.4488                 2.0806                 1.4807
 Frc consts  --      1.9187                 1.6904                 1.3199
 IR Inten    --     11.1596                 1.8121                 3.7457
 RamAct Fr= 1--   1463.9431                 9.5180               130.3339
  Dep-P Fr= 1--      0.2727                 0.7500                 0.7143
  Dep-U Fr= 1--      0.4285                 0.8571                 0.8334
 Alpha2 Fr= 1--     16.2686                 0.0000                 0.0803
 Beta2  Fr= 1--    104.5506                 1.3597                18.1027
 AlphaG Fr= 1--   -586.3054                -0.0000               -38.7622
 Gamma2 Fr= 1--  -4311.8679               264.0086             -1352.3603
 Delta2 Fr= 1--     26.8446                12.4308                -0.5927
 Raman1 Fr= 1--    5855.773                 38.072                521.336
 ROA1   Fr= 1-- -413080.295              25742.609            -129845.555
 CID1   Fr= 1--     -70.542                676.154               -249.063
 Raman2 Fr= 1--    1254.607                 16.317                217.233
 ROA2   Fr= 1-- -103699.588               6236.759             -32451.905
 CID2   Fr= 1--     -82.655                382.234               -149.388
 Raman3 Fr= 1--    2509.215                 32.633                434.466
 ROA3   Fr= 1-- -413080.295              25742.609            -129845.555
 CID3   Fr= 1--    -164.625                788.847               -298.863
 RC180  Fr= 1--      -0.143                  0.714                  0.667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.00  -0.02  -0.01    -0.00   0.02   0.02    -0.00   0.01   0.04
     3   7     0.02   0.00   0.03     0.02   0.00  -0.06    -0.00  -0.02   0.02
     4   7    -0.02  -0.00   0.03     0.02   0.00   0.06     0.00   0.02   0.02
     5   7    -0.00   0.02  -0.01    -0.00   0.02  -0.02     0.00  -0.01   0.04
     6   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.01
     7   1    -0.01   0.02   0.02     0.01  -0.10  -0.10     0.02  -0.16  -0.16
     8   6     0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00   0.02  -0.00
     9   1     0.00   0.06  -0.03     0.00  -0.11   0.07     0.00  -0.14   0.09
    10   6    -0.00  -0.00   0.00    -0.00   0.03  -0.01     0.00   0.02  -0.02
    11   1     0.00  -0.01  -0.01    -0.01   0.06   0.10    -0.01   0.06   0.14
    12   6    -0.00   0.01   0.01     0.00  -0.04  -0.01     0.00  -0.05  -0.02
    13   6    -0.00   0.01  -0.00    -0.00  -0.01  -0.02    -0.00   0.03  -0.02
    14   1     0.06  -0.04  -0.04    -0.00   0.17   0.19    -0.00   0.18   0.15
    15   6    -0.14   0.02  -0.08     0.03  -0.06   0.17    -0.05  -0.06  -0.01
    16   1    -0.12   0.10   0.09     0.06   0.15   0.18    -0.07  -0.24  -0.03
    17   6     0.14  -0.02   0.01    -0.06   0.03  -0.03     0.00   0.05   0.03
    18   1    -0.16   0.12   0.12     0.02  -0.00  -0.01    -0.08   0.08  -0.29
    19   1     0.10  -0.34   0.24    -0.06   0.14  -0.46    -0.02  -0.04  -0.03
    20   6    -0.13   0.01  -0.01     0.00   0.01   0.01    -0.02  -0.05  -0.01
    21   1    -0.10  -0.13   0.27    -0.01  -0.16  -0.13    -0.03  -0.11  -0.03
    22   1     0.18  -0.05  -0.16    -0.02   0.03   0.03     0.02   0.33   0.19
    23   6     0.13  -0.01  -0.01     0.00   0.01  -0.01     0.02   0.05  -0.01
    24   1    -0.18   0.05  -0.16    -0.02   0.03  -0.03    -0.02  -0.33   0.19
    25   1     0.10   0.13   0.27    -0.01  -0.16   0.13     0.03   0.11  -0.03
    26   6    -0.14   0.02   0.01    -0.06   0.03   0.03    -0.00  -0.05   0.03
    27   1    -0.10   0.34   0.24    -0.06   0.14   0.46     0.02   0.04  -0.03
    28   1     0.16  -0.12   0.12     0.02  -0.00   0.01     0.08  -0.08  -0.29
    29   6     0.14  -0.02  -0.08     0.03  -0.06  -0.17     0.05   0.06  -0.01
    30   1     0.12  -0.10   0.09     0.06   0.15  -0.18     0.07   0.24  -0.03
    31   6     0.00  -0.01  -0.00    -0.00  -0.01   0.02     0.00  -0.03  -0.02
    32   1    -0.06   0.04  -0.04    -0.00   0.17  -0.19     0.00  -0.18   0.15
    33   6     0.00  -0.01   0.01     0.00  -0.04   0.01    -0.00   0.05  -0.02
    34   6     0.00   0.00   0.00    -0.00   0.03   0.01    -0.00  -0.02  -0.02
    35   1    -0.00   0.01  -0.01    -0.01   0.06  -0.10     0.01  -0.06   0.14
    36   6    -0.00  -0.00   0.00    -0.00   0.01   0.00     0.00  -0.02  -0.00
    37   1    -0.00  -0.06  -0.03     0.00  -0.11  -0.07    -0.00   0.14   0.09
    38   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.01
    39   1     0.01  -0.02   0.02     0.01  -0.10   0.10    -0.02   0.16  -0.16
                     64                     65                     66
                      B                      A                      A
 Frequencies --   1231.3838              1241.1498              1269.4838
 Red. masses --      1.6074                 1.5040                 1.3489
 Frc consts  --      1.4360                 1.3651                 1.2808
 IR Inten    --      0.9850                 6.4924                58.7724
 RamAct Fr= 1--    154.2217               146.5680                70.5722
  Dep-P Fr= 1--      0.7500                 0.1177                 0.1329
  Dep-U Fr= 1--      0.8571                 0.2106                 0.2345
 Alpha2 Fr= 1--      0.0000                 2.4566                 1.1391
 Beta2  Fr= 1--     22.0317                 5.1456                 2.7587
 AlphaG Fr= 1--     -0.0000               -78.2526                39.7444
 Gamma2 Fr= 1--   1718.0641              -191.4541                48.5260
 Delta2 Fr= 1--     25.5811                21.4904               -20.9316
 Raman1 Fr= 1--     616.887                586.272                282.289
 ROA1   Fr= 1--  165752.747             -17691.899               3988.683
 CID1   Fr= 1--     268.692                -30.177                 14.130
 Raman2 Fr= 1--     264.380                 61.747                 33.104
 ROA2   Fr= 1--   41028.890              -4766.821               1332.076
 CID2   Fr= 1--     155.189                -77.200                 40.239
 Raman3 Fr= 1--     528.760                123.493                 66.209
 ROA3   Fr= 1--  165752.747             -17691.899               3988.683
 CID3   Fr= 1--     313.474               -143.262                 60.244
 RC180  Fr= 1--       0.714                 -0.579                 -0.531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.01  -0.01  -0.08     0.00  -0.01  -0.06    -0.00   0.00   0.00
     3   7     0.01   0.02  -0.05     0.01   0.01  -0.04     0.01   0.01   0.01
     4   7     0.01   0.02   0.05    -0.01  -0.01  -0.04    -0.01  -0.01   0.01
     5   7     0.01  -0.01   0.08    -0.00   0.01  -0.06     0.00  -0.00   0.00
     6   6    -0.00  -0.02   0.02     0.00  -0.01   0.01    -0.00   0.01  -0.00
     7   1    -0.03   0.30   0.33    -0.03   0.27   0.28     0.01  -0.06  -0.07
     8   6     0.00  -0.04   0.01     0.00  -0.03   0.00     0.00   0.00  -0.01
     9   1    -0.00   0.28  -0.18    -0.00   0.22  -0.15     0.00  -0.02   0.01
    10   6    -0.00  -0.02   0.03    -0.00  -0.02   0.03    -0.00   0.00  -0.01
    11   1     0.02  -0.11  -0.28     0.02  -0.10  -0.25    -0.00   0.02   0.07
    12   6    -0.01   0.07   0.04    -0.00   0.06   0.03    -0.00  -0.02   0.02
    13   6    -0.00  -0.03   0.02    -0.00  -0.02   0.02    -0.00   0.00  -0.00
    14   1     0.01  -0.14  -0.10     0.01  -0.08  -0.05     0.02  -0.05  -0.06
    15   6     0.01  -0.02   0.04    -0.04  -0.04   0.01    -0.06  -0.00  -0.03
    16   1     0.02   0.05   0.16    -0.06  -0.25   0.09    -0.06  -0.09   0.24
    17   6    -0.02   0.01  -0.00    -0.01   0.04   0.01    -0.02  -0.01  -0.03
    18   1     0.01  -0.01   0.01    -0.04   0.05  -0.20     0.02  -0.03  -0.17
    19   1    -0.02   0.05  -0.11    -0.02   0.01   0.02     0.01   0.03   0.50
    20   6     0.00   0.00   0.00     0.00  -0.04  -0.01     0.09   0.00   0.01
    21   1    -0.00  -0.04  -0.03    -0.00  -0.05  -0.04     0.09   0.27  -0.03
    22   1    -0.01  -0.00   0.00    -0.01   0.19   0.13    -0.09  -0.13  -0.00
    23   6     0.00   0.00  -0.00    -0.00   0.04  -0.01    -0.09  -0.00   0.01
    24   1    -0.01  -0.00  -0.00     0.01  -0.19   0.13     0.09   0.13  -0.00
    25   1    -0.00  -0.04   0.03     0.00   0.05  -0.04    -0.09  -0.27  -0.03
    26   6    -0.02   0.01   0.00     0.01  -0.04   0.01     0.02   0.01  -0.03
    27   1    -0.02   0.05   0.11     0.02  -0.01   0.02    -0.01  -0.03   0.50
    28   1     0.01  -0.01  -0.01     0.04  -0.05  -0.20    -0.02   0.03  -0.17
    29   6     0.01  -0.02  -0.04     0.04   0.04   0.01     0.06   0.00  -0.03
    30   1     0.02   0.05  -0.16     0.06   0.25   0.09     0.06   0.09   0.24
    31   6    -0.00  -0.03  -0.02     0.00   0.02   0.02     0.00  -0.00  -0.00
    32   1     0.01  -0.14   0.10    -0.01   0.08  -0.05    -0.02   0.05  -0.06
    33   6    -0.01   0.07  -0.04     0.00  -0.06   0.03     0.00   0.02   0.02
    34   6    -0.00  -0.02  -0.03     0.00   0.02   0.03     0.00  -0.00  -0.01
    35   1     0.02  -0.11   0.28    -0.02   0.10  -0.25     0.00  -0.02   0.07
    36   6     0.00  -0.04  -0.01    -0.00   0.03   0.00    -0.00  -0.00  -0.01
    37   1    -0.00   0.28   0.18     0.00  -0.22  -0.15    -0.00   0.02   0.01
    38   6    -0.00  -0.02  -0.02    -0.00   0.01   0.01     0.00  -0.01  -0.00
    39   1    -0.03   0.30  -0.33     0.03  -0.27   0.28    -0.01   0.06  -0.07
                     67                     68                     69
                      B                      B                      A
 Frequencies --   1270.9014              1291.2566              1297.8477
 Red. masses --      1.2804                 1.5055                 1.5203
 Frc consts  --      1.2185                 1.4790                 1.5088
 IR Inten    --     24.1828                88.2474                63.4680
 RamAct Fr= 1--      9.8296               498.0239              4846.7022
  Dep-P Fr= 1--      0.7500                 0.7500                 0.4695
  Dep-U Fr= 1--      0.8571                 0.8571                 0.6390
 Alpha2 Fr= 1--      0.0000                 0.0000                27.4069
 Beta2  Fr= 1--      1.4042                71.1463               516.1991
 AlphaG Fr= 1--      0.0000                -0.0000             -2661.0712
 Gamma2 Fr= 1--    170.5614              1356.6842            -24893.8362
 Delta2 Fr= 1--      7.7794                63.1557              -290.7513
 Raman1 Fr= 1--      39.319               1992.095              19386.809
 ROA1   Fr= 1--   16622.837             132262.669           -2399112.317
 CID1   Fr= 1--     422.773                 66.394               -123.750
 Raman2 Fr= 1--      16.851                853.755               6194.389
 ROA2   Fr= 1--    4031.239              32055.176            -595126.059
 CID2   Fr= 1--     239.231                 37.546                -96.075
 Raman3 Fr= 1--      33.702               1707.510              12388.778
 ROA3   Fr= 1--   16622.837             132262.669           -2399112.317
 CID3   Fr= 1--     493.235                 77.459               -193.652
 RC180  Fr= 1--       0.714                  0.714                  0.278
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.00  -0.00  -0.01     0.00  -0.01  -0.03     0.00  -0.02  -0.05
     3   7     0.02   0.01   0.01    -0.00  -0.07   0.01     0.00  -0.06   0.02
     4   7     0.02   0.01  -0.01    -0.00  -0.07  -0.01    -0.00   0.06   0.02
     5   7     0.00  -0.00   0.01     0.00  -0.01   0.03    -0.00   0.02  -0.05
     6   6    -0.00   0.01   0.01     0.00  -0.05   0.03    -0.00  -0.04   0.04
     7   1     0.00  -0.03  -0.02    -0.02   0.14   0.22    -0.02   0.13   0.21
     8   6    -0.00  -0.00   0.01    -0.00   0.01   0.04    -0.00   0.01   0.05
     9   1     0.00   0.02  -0.00    -0.00   0.04   0.03    -0.00   0.06   0.03
    10   6    -0.00   0.01  -0.01    -0.00   0.01  -0.00    -0.00   0.03  -0.02
    11   1    -0.00   0.03   0.05     0.01  -0.01  -0.11     0.00   0.02  -0.05
    12   6    -0.00  -0.01   0.01     0.00   0.03  -0.08     0.00   0.02  -0.08
    13   6     0.00  -0.01  -0.01     0.00   0.01  -0.02     0.00  -0.00  -0.02
    14   1     0.02   0.00   0.00    -0.03   0.40   0.43    -0.03   0.41   0.45
    15   6    -0.03  -0.02  -0.01    -0.01   0.02   0.02    -0.00   0.01   0.01
    16   1     0.03   0.35   0.21    -0.02   0.02  -0.17     0.01   0.11  -0.01
    17   6     0.05   0.01  -0.05     0.02  -0.01  -0.00     0.01  -0.01  -0.01
    18   1    -0.05   0.05   0.32    -0.02   0.01  -0.03     0.01  -0.01  -0.04
    19   1     0.04  -0.11  -0.04     0.02  -0.04   0.04     0.01  -0.01   0.12
    20   6    -0.04  -0.01   0.04    -0.01  -0.00  -0.01     0.02   0.01   0.00
    21   1    -0.03   0.27   0.22    -0.00   0.08   0.07     0.02   0.09   0.01
    22   1    -0.04  -0.24  -0.10     0.02  -0.02  -0.03    -0.01  -0.06  -0.03
    23   6    -0.04  -0.01  -0.04    -0.01  -0.00   0.01    -0.02  -0.01   0.00
    24   1    -0.04  -0.24   0.10     0.02  -0.02   0.03     0.01   0.06  -0.03
    25   1    -0.03   0.27  -0.22    -0.00   0.08  -0.07    -0.02  -0.09   0.01
    26   6     0.05   0.01   0.05     0.02  -0.01   0.00    -0.01   0.01  -0.01
    27   1     0.04  -0.11   0.04     0.02  -0.04  -0.04    -0.01   0.01   0.12
    28   1    -0.05   0.05  -0.32    -0.02   0.01   0.03    -0.01   0.01  -0.04
    29   6    -0.03  -0.02   0.01    -0.01   0.02  -0.02     0.00  -0.01   0.01
    30   1     0.03   0.35  -0.21    -0.02   0.02   0.17    -0.01  -0.11  -0.01
    31   6     0.00  -0.01   0.01     0.00   0.01   0.02    -0.00   0.00  -0.02
    32   1     0.02   0.00  -0.00    -0.03   0.40  -0.43     0.03  -0.41   0.45
    33   6    -0.00  -0.01  -0.01     0.00   0.03   0.08    -0.00  -0.02  -0.08
    34   6    -0.00   0.01   0.01    -0.00   0.01   0.00     0.00  -0.03  -0.02
    35   1    -0.00   0.03  -0.05     0.01  -0.01   0.11    -0.00  -0.02  -0.05
    36   6    -0.00  -0.00  -0.01    -0.00   0.01  -0.04     0.00  -0.01   0.05
    37   1     0.00   0.02   0.00    -0.00   0.04  -0.03     0.00  -0.06   0.03
    38   6    -0.00   0.01  -0.01     0.00  -0.05  -0.03     0.00   0.04   0.04
    39   1     0.00  -0.03   0.02    -0.02   0.14  -0.22     0.02  -0.13   0.21
                     70                     71                     72
                      B                      A                      B
 Frequencies --   1310.3522              1321.9010              1325.6541
 Red. masses --      2.0136                 4.0998                 1.6353
 Frc consts  --      2.0370                 4.2209                 1.6932
 IR Inten    --     19.9305               249.3073                 0.4718
 RamAct Fr= 1--      4.3133               579.8207                 6.5057
  Dep-P Fr= 1--      0.7500                 0.1582                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2732                 0.8571
 Alpha2 Fr= 1--      0.0000                 8.7788                 0.0000
 Beta2  Fr= 1--      0.6162                26.3964                 0.9294
 AlphaG Fr= 1--     -0.0000              -625.4258                -0.0000
 Gamma2 Fr= 1--   -270.7902             -2227.8540                31.2371
 Delta2 Fr= 1--     -6.5154                19.8848                28.6981
 Raman1 Fr= 1--      17.253               2319.283                 26.023
 ROA1   Fr= 1--  -26204.354            -213237.670               3917.098
 CID1   Fr= 1--   -1518.803                -91.941                150.526
 Raman2 Fr= 1--       7.394                316.757                 11.153
 ROA2   Fr= 1--   -6446.842             -53627.575                520.104
 CID2   Fr= 1--    -871.870               -169.302                 46.635
 Raman3 Fr= 1--      14.789                633.514                 22.305
 ROA3   Fr= 1--  -26204.354            -213237.670               3917.098
 CID3   Fr= 1--   -1771.937               -336.595                175.614
 RC180  Fr= 1--       0.714                 -0.454                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00  -0.00  -0.01     0.00   0.00  -0.00
     2   7    -0.01  -0.01   0.10    -0.01  -0.04   0.20     0.00  -0.01  -0.07
     3   7    -0.01  -0.00  -0.02    -0.00  -0.03  -0.03    -0.01   0.00   0.03
     4   7    -0.01  -0.00   0.02     0.00   0.03  -0.03    -0.01   0.00  -0.03
     5   7    -0.01  -0.01  -0.10     0.01   0.04   0.20     0.00  -0.01   0.07
     6   6     0.00  -0.01  -0.06     0.01  -0.03  -0.12    -0.00   0.00   0.05
     7   1     0.00   0.02  -0.04     0.00   0.02  -0.08    -0.00  -0.01   0.05
     8   6     0.00   0.01  -0.03     0.00   0.03  -0.04    -0.00  -0.00   0.04
     9   1     0.00  -0.06   0.01     0.00  -0.12   0.04    -0.00   0.03   0.03
    10   6     0.00  -0.06   0.03     0.00  -0.11   0.05     0.00   0.03  -0.04
    11   1     0.02  -0.12  -0.16     0.02  -0.20  -0.25    -0.01   0.08   0.12
    12   6    -0.00   0.10  -0.05    -0.00   0.19  -0.12     0.00  -0.04  -0.00
    13   6    -0.00  -0.00   0.04    -0.01   0.01   0.06     0.00  -0.01  -0.01
    14   1    -0.00  -0.09  -0.06    -0.00   0.04   0.09    -0.01   0.04   0.05
    15   6     0.04   0.05   0.05    -0.04   0.03   0.04     0.05   0.06  -0.03
    16   1    -0.02  -0.35  -0.16    -0.08  -0.24  -0.31    -0.00  -0.41   0.23
    17   6     0.01  -0.02  -0.02     0.02  -0.01   0.01    -0.05  -0.01  -0.06
    18   1     0.03  -0.02   0.34    -0.03   0.01  -0.14     0.06  -0.06   0.42
    19   1     0.00  -0.01  -0.25     0.02  -0.02   0.08    -0.03   0.08   0.01
    20   6    -0.03   0.01   0.03     0.02   0.02  -0.00     0.01  -0.01   0.03
    21   1    -0.02   0.11   0.11     0.03   0.13   0.03    -0.00  -0.09  -0.08
    22   1    -0.03  -0.20  -0.09     0.00  -0.14  -0.09    -0.04   0.04   0.07
    23   6    -0.03   0.01  -0.03    -0.02  -0.02  -0.00     0.01  -0.01  -0.03
    24   1    -0.03  -0.20   0.09    -0.00   0.14  -0.09    -0.04   0.04  -0.07
    25   1    -0.02   0.11  -0.11    -0.03  -0.13   0.03    -0.00  -0.09   0.08
    26   6     0.01  -0.02   0.02    -0.02   0.01   0.01    -0.05  -0.01   0.06
    27   1     0.00  -0.01   0.25    -0.02   0.02   0.08    -0.03   0.08  -0.01
    28   1     0.03  -0.02  -0.34     0.03  -0.01  -0.14     0.06  -0.06  -0.42
    29   6     0.04   0.05  -0.05     0.04  -0.03   0.04     0.05   0.06   0.03
    30   1    -0.02  -0.35   0.16     0.08   0.24  -0.31    -0.00  -0.41  -0.23
    31   6    -0.00  -0.00  -0.04     0.01  -0.01   0.06     0.00  -0.01   0.01
    32   1    -0.00  -0.09   0.06     0.00  -0.04   0.09    -0.01   0.04  -0.05
    33   6    -0.00   0.10   0.05     0.00  -0.19  -0.12     0.00  -0.04   0.00
    34   6     0.00  -0.06  -0.03    -0.00   0.11   0.05     0.00   0.03   0.04
    35   1     0.02  -0.12   0.16    -0.02   0.20  -0.25    -0.01   0.08  -0.12
    36   6     0.00   0.01   0.03    -0.00  -0.03  -0.04    -0.00  -0.00  -0.04
    37   1     0.00  -0.06  -0.01    -0.00   0.12   0.04    -0.00   0.03  -0.03
    38   6     0.00  -0.01   0.06    -0.01   0.03  -0.12    -0.00   0.00  -0.05
    39   1     0.00   0.02   0.04    -0.00  -0.02  -0.08    -0.00  -0.01  -0.05
                     73                     74                     75
                      B                      A                      B
 Frequencies --   1336.0627              1344.5792              1358.8059
 Red. masses --      1.8797                 1.6247                 2.9826
 Frc consts  --      1.9770                 1.7306                 3.2446
 IR Inten    --      0.1302                23.1500                 2.2392
 RamAct Fr= 1--    146.2558              2035.9367               289.5076
  Dep-P Fr= 1--      0.7500                 0.2076                 0.7500
  Dep-U Fr= 1--      0.8571                 0.3439                 0.8571
 Alpha2 Fr= 1--      0.0000                27.0933                 0.0000
 Beta2  Fr= 1--     20.8937               116.6771                41.3582
 AlphaG Fr= 1--      0.0000              -388.0282                -0.0000
 Gamma2 Fr= 1--    499.2218             -4117.7444              4765.3942
 Delta2 Fr= 1--     11.1044                84.0479               101.5180
 Raman1 Fr= 1--     585.023               8143.747               1158.030
 ROA1   Fr= 1--   48280.631            -392613.931             460726.418
 CID1   Fr= 1--      82.528                -48.210                397.854
 Raman2 Fr= 1--     250.724               1400.126                496.299
 ROA2   Fr= 1--   11892.488             -99498.250             113557.316
 CID2   Fr= 1--      47.433                -71.064                228.808
 Raman3 Fr= 1--     501.448               2800.251                992.597
 ROA3   Fr= 1--   48280.631            -392613.931             460726.418
 CID3   Fr= 1--      96.282               -140.207                464.162
 RC180  Fr= 1--       0.714                 -0.312                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.00  -0.05   0.07     0.00  -0.05   0.03    -0.01   0.08   0.04
     3   7     0.02   0.01  -0.01     0.01   0.02   0.00     0.01  -0.06   0.00
     4   7     0.02   0.01   0.01    -0.01  -0.02   0.00     0.01  -0.06  -0.00
     5   7    -0.00  -0.05  -0.07    -0.00   0.05   0.03    -0.01   0.08  -0.04
     6   6     0.00   0.00  -0.04    -0.00   0.01  -0.01     0.00  -0.04  -0.05
     7   1     0.00  -0.03  -0.06     0.00  -0.05  -0.06    -0.01   0.09   0.07
     8   6    -0.00   0.00   0.02    -0.00  -0.00   0.04     0.01   0.02  -0.12
     9   1     0.00  -0.01   0.03    -0.00  -0.00   0.04     0.01  -0.04  -0.10
    10   6     0.00  -0.04  -0.03     0.00  -0.03  -0.06    -0.01   0.02   0.16
    11   1     0.00  -0.04  -0.01    -0.00   0.01   0.08     0.02  -0.11  -0.29
    12   6    -0.00   0.11  -0.07    -0.00   0.08  -0.05    -0.00  -0.09   0.06
    13   6    -0.00  -0.03   0.03    -0.00  -0.03   0.03     0.00   0.05  -0.08
    14   1     0.01   0.04   0.11     0.01  -0.01   0.05     0.01   0.11  -0.02
    15   6    -0.02  -0.03  -0.03     0.02   0.00  -0.04    -0.01   0.01   0.03
    16   1     0.02   0.20   0.40     0.05   0.05   0.48    -0.01   0.06   0.01
    17   6    -0.03   0.01  -0.05    -0.04   0.01  -0.05    -0.01   0.00  -0.10
    18   1    -0.01   0.00   0.06     0.02  -0.01   0.30    -0.02   0.01   0.26
    19   1    -0.02   0.07   0.34    -0.03   0.06   0.05     0.01   0.04   0.40
    20   6     0.03  -0.01   0.01    -0.02  -0.03   0.01     0.02  -0.01   0.02
    21   1     0.02  -0.16  -0.17    -0.03  -0.20  -0.07     0.01  -0.08  -0.13
    22   1    -0.01   0.19   0.15    -0.03   0.22   0.17    -0.01   0.12   0.11
    23   6     0.03  -0.01  -0.01     0.02   0.03   0.01     0.02  -0.01  -0.02
    24   1    -0.01   0.19  -0.15     0.03  -0.22   0.17    -0.01   0.12  -0.11
    25   1     0.02  -0.16   0.17     0.03   0.20  -0.07     0.01  -0.08   0.13
    26   6    -0.03   0.01   0.05     0.04  -0.01  -0.05    -0.01   0.00   0.10
    27   1    -0.02   0.07  -0.34     0.03  -0.06   0.05     0.01   0.04  -0.40
    28   1    -0.01   0.00  -0.06    -0.02   0.01   0.30    -0.02   0.01  -0.26
    29   6    -0.02  -0.03   0.03    -0.02  -0.00  -0.04    -0.01   0.01  -0.03
    30   1     0.02   0.20  -0.40    -0.05  -0.05   0.48    -0.01   0.06  -0.01
    31   6    -0.00  -0.03  -0.03     0.00   0.03   0.03     0.00   0.05   0.08
    32   1     0.01   0.04  -0.11    -0.01   0.01   0.05     0.01   0.11   0.02
    33   6    -0.00   0.11   0.07     0.00  -0.08  -0.05    -0.00  -0.09  -0.06
    34   6     0.00  -0.04   0.03    -0.00   0.03  -0.06    -0.01   0.02  -0.16
    35   1     0.00  -0.04   0.01     0.00  -0.01   0.08     0.02  -0.11   0.29
    36   6    -0.00   0.00  -0.02     0.00   0.00   0.04     0.01   0.02   0.12
    37   1     0.00  -0.01  -0.03     0.00   0.00   0.04     0.01  -0.04   0.10
    38   6     0.00   0.00   0.04     0.00  -0.01  -0.01     0.00  -0.04   0.05
    39   1     0.00  -0.03   0.06    -0.00   0.05  -0.06    -0.01   0.09  -0.07
                     76                     77                     78
                      A                      A                      B
 Frequencies --   1362.1861              1375.4313              1378.1486
 Red. masses --      2.0568                 1.4293                 1.4166
 Frc consts  --      2.2486                 1.5931                 1.5853
 IR Inten    --      6.6568                15.2305                 1.9715
 RamAct Fr= 1--    716.0544               142.5883                 1.8783
  Dep-P Fr= 1--      0.1375                 0.4305                 0.7500
  Dep-U Fr= 1--      0.2417                 0.6019                 0.8571
 Alpha2 Fr= 1--     11.4244                 0.9437                 0.0000
 Beta2  Fr= 1--     28.8506                14.3031                 0.2683
 AlphaG Fr= 1--   -547.4598                13.3241                 0.0000
 Gamma2 Fr= 1--  -1564.4707              -821.1952               -50.7589
 Delta2 Fr= 1--     -3.2172               -14.1214                -1.5224
 Raman1 Fr= 1--    2864.218                570.353                  7.513
 ROA1   Fr= 1-- -150292.143             -79286.620              -4921.575
 CID1   Fr= 1--     -52.472               -139.013               -655.058
 Raman2 Fr= 1--     346.208                171.637                  3.220
 ROA2   Fr= 1--  -37521.560             -19595.713              -1206.035
 CID2   Fr= 1--    -108.379               -114.170               -374.552
 Raman3 Fr= 1--     692.416                343.274                  6.440
 ROA3   Fr= 1-- -150292.143             -79286.620              -4921.575
 CID3   Fr= 1--    -217.055               -230.972               -764.235
 RC180  Fr= 1--      -0.517                  0.204                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.05    -0.00   0.02   0.03    -0.00   0.00   0.01
     3   7     0.01  -0.03  -0.01     0.01  -0.02   0.01     0.00  -0.00  -0.00
     4   7    -0.01   0.03  -0.01    -0.01   0.02   0.01     0.00  -0.00   0.00
     5   7     0.00  -0.05   0.05     0.00  -0.02   0.03    -0.00   0.00  -0.01
     6   6     0.00  -0.03  -0.05     0.00  -0.01  -0.03     0.00   0.00  -0.01
     7   1    -0.01   0.06   0.03    -0.00   0.02   0.00     0.00  -0.00  -0.01
     8   6     0.00   0.01  -0.08     0.00   0.01  -0.04     0.00  -0.00  -0.01
     9   1     0.00  -0.02  -0.08     0.00  -0.01  -0.03     0.00   0.00  -0.01
    10   6    -0.01   0.01   0.12    -0.00   0.00   0.05    -0.00  -0.00   0.01
    11   1     0.02  -0.09  -0.23     0.01  -0.04  -0.10     0.00  -0.01  -0.03
    12   6    -0.00  -0.04   0.03    -0.00  -0.01   0.01    -0.00   0.00   0.00
    13   6     0.00   0.02  -0.06     0.00   0.01  -0.03     0.00   0.00  -0.01
    14   1     0.01   0.11   0.04     0.01   0.08   0.05     0.00   0.02   0.01
    15   6     0.01  -0.06   0.03     0.01   0.02  -0.05     0.01  -0.00  -0.01
    16   1     0.08   0.42   0.08     0.04   0.04   0.40     0.01  -0.04   0.10
    17   6    -0.01   0.02  -0.07    -0.00   0.01   0.06     0.00   0.03   0.02
    18   1    -0.00   0.02   0.11     0.05  -0.02   0.02    -0.03   0.04   0.10
    19   1    -0.00   0.00   0.27    -0.02  -0.04  -0.33    -0.01   0.00  -0.18
    20   6    -0.00   0.01   0.02     0.00  -0.06  -0.03    -0.02  -0.09  -0.09
    21   1    -0.02  -0.21  -0.12     0.03   0.37   0.20     0.01   0.31   0.24
    22   1    -0.01   0.14   0.11    -0.01  -0.03  -0.01     0.05   0.47   0.21
    23   6     0.00  -0.01   0.02    -0.00   0.06  -0.03    -0.02  -0.09   0.09
    24   1     0.01  -0.14   0.11     0.01   0.03  -0.01     0.05   0.47  -0.21
    25   1     0.02   0.21  -0.12    -0.03  -0.37   0.20     0.01   0.31  -0.24
    26   6     0.01  -0.02  -0.07     0.00  -0.01   0.06     0.00   0.03  -0.02
    27   1     0.00  -0.00   0.27     0.02   0.04  -0.33    -0.01   0.00   0.18
    28   1     0.00  -0.02   0.11    -0.05   0.02   0.02    -0.03   0.04  -0.10
    29   6    -0.01   0.06   0.03    -0.01  -0.02  -0.05     0.01  -0.00   0.01
    30   1    -0.08  -0.42   0.08    -0.04  -0.04   0.40     0.01  -0.04  -0.10
    31   6    -0.00  -0.02  -0.06    -0.00  -0.01  -0.03     0.00   0.00   0.01
    32   1    -0.01  -0.11   0.04    -0.01  -0.08   0.05     0.00   0.02  -0.01
    33   6     0.00   0.04   0.03     0.00   0.01   0.01    -0.00   0.00  -0.00
    34   6     0.01  -0.01   0.12     0.00  -0.00   0.05    -0.00  -0.00  -0.01
    35   1    -0.02   0.09  -0.23    -0.01   0.04  -0.10     0.00  -0.01   0.03
    36   6    -0.00  -0.01  -0.08    -0.00  -0.01  -0.04     0.00  -0.00   0.01
    37   1    -0.00   0.02  -0.08    -0.00   0.01  -0.03     0.00   0.00   0.01
    38   6    -0.00   0.03  -0.05    -0.00   0.01  -0.03     0.00   0.00   0.01
    39   1     0.01  -0.06   0.03     0.00  -0.02   0.00     0.00  -0.00   0.01
                     79                     80                     81
                      A                      A                      B
 Frequencies --   1385.5493              1392.5352              1395.9440
 Red. masses --      1.7653                 1.4643                 1.6757
 Frc consts  --      1.9968                 1.6730                 1.9239
 IR Inten    --     29.8732                25.7105                15.2586
 RamAct Fr= 1--     20.5406               328.8685                 9.1238
  Dep-P Fr= 1--      0.1954                 0.1852                 0.7500
  Dep-U Fr= 1--      0.3270                 0.3126                 0.8571
 Alpha2 Fr= 1--      0.2823                 4.6433                 0.0000
 Beta2  Fr= 1--      1.1194                17.1314                 1.3034
 AlphaG Fr= 1--     26.2694               -18.8066                -0.0000
 Gamma2 Fr= 1--     82.3410              -505.4846               277.6081
 Delta2 Fr= 1--    -19.5507               -10.6424                 5.9487
 Raman1 Fr= 1--      82.162               1315.474                 36.495
 ROA1   Fr= 1--    7279.116             -48867.080              26840.732
 CID1   Fr= 1--      88.594                -37.148                735.460
 Raman2 Fr= 1--      13.433                205.577                 15.641
 ROA2   Fr= 1--    2132.590             -12046.492               6615.004
 CID2   Fr= 1--     158.760                -58.599                422.933
 Raman3 Fr= 1--      26.866                411.153                 31.282
 ROA3   Fr= 1--    7279.116             -48867.080              26840.732
 CID3   Fr= 1--     270.945               -118.854                858.036
 RC180  Fr= 1--      -0.346                 -0.375                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     2   7     0.00  -0.03   0.00     0.00   0.01  -0.01    -0.00   0.01   0.03
     3   7     0.00   0.03  -0.02    -0.01  -0.00   0.00     0.01  -0.02   0.02
     4   7    -0.00  -0.03  -0.02     0.01   0.00   0.00     0.01  -0.02  -0.02
     5   7    -0.00   0.03   0.00    -0.00  -0.01  -0.01    -0.00   0.01  -0.03
     6   6    -0.00   0.03   0.00     0.00  -0.01   0.01     0.00  -0.01  -0.03
     7   1     0.01  -0.04  -0.07    -0.00   0.02   0.04    -0.00   0.02   0.00
     8   6    -0.00  -0.03   0.03    -0.00   0.01  -0.01     0.00   0.01  -0.03
     9   1    -0.00   0.05  -0.01    -0.00  -0.03   0.02     0.00   0.00  -0.03
    10   6     0.00  -0.01  -0.05    -0.00   0.00   0.01    -0.00   0.01   0.05
    11   1    -0.00   0.02   0.06    -0.00   0.00   0.01     0.01  -0.04  -0.10
    12   6    -0.00   0.04   0.00     0.00  -0.02  -0.00    -0.00  -0.01   0.00
    13   6    -0.00  -0.02   0.03     0.00   0.00  -0.00     0.00  -0.00  -0.04
    14   1     0.00  -0.07  -0.03    -0.01  -0.03  -0.04     0.01   0.13   0.11
    15   6     0.00  -0.13   0.03     0.01   0.04   0.04     0.01   0.03  -0.11
    16   1     0.08   0.52  -0.15    -0.03  -0.18  -0.25     0.02  -0.07   0.50
    17   6     0.02   0.04   0.00     0.01   0.02  -0.07    -0.02  -0.01   0.08
    18   1     0.01   0.04  -0.14    -0.03   0.05   0.41     0.05  -0.05  -0.18
    19   1     0.00  -0.14   0.00     0.01  -0.02   0.14    -0.02  -0.00  -0.30
    20   6     0.01  -0.05  -0.01    -0.00  -0.10  -0.01    -0.00   0.03  -0.00
    21   1     0.03   0.31   0.10     0.01   0.32   0.16    -0.00  -0.07   0.05
    22   1     0.03   0.04   0.03    -0.02   0.19   0.17    -0.06  -0.17  -0.09
    23   6    -0.01   0.05  -0.01     0.00   0.10  -0.01    -0.00   0.03   0.00
    24   1    -0.03  -0.04   0.03     0.02  -0.19   0.17    -0.06  -0.17   0.09
    25   1    -0.03  -0.31   0.10    -0.01  -0.32   0.16    -0.00  -0.07  -0.05
    26   6    -0.02  -0.04   0.00    -0.01  -0.02  -0.07    -0.02  -0.01  -0.08
    27   1    -0.00   0.14   0.00    -0.01   0.02   0.14    -0.02  -0.00   0.30
    28   1    -0.01  -0.04  -0.14     0.03  -0.05   0.41     0.05  -0.05   0.18
    29   6    -0.00   0.13   0.03    -0.01  -0.04   0.04     0.01   0.03   0.11
    30   1    -0.08  -0.52  -0.15     0.03   0.18  -0.25     0.02  -0.07  -0.50
    31   6     0.00   0.02   0.03    -0.00  -0.00  -0.00     0.00  -0.00   0.04
    32   1    -0.00   0.07  -0.03     0.01   0.03  -0.04     0.01   0.13  -0.11
    33   6     0.00  -0.04   0.00    -0.00   0.02  -0.00    -0.00  -0.01  -0.00
    34   6    -0.00   0.01  -0.05     0.00  -0.00   0.01    -0.00   0.01  -0.05
    35   1     0.00  -0.02   0.06     0.00  -0.00   0.01     0.01  -0.04   0.10
    36   6     0.00   0.03   0.03     0.00  -0.01  -0.01     0.00   0.01   0.03
    37   1     0.00  -0.05  -0.01     0.00   0.03   0.02     0.00   0.00   0.03
    38   6     0.00  -0.03   0.00    -0.00   0.01   0.01     0.00  -0.01   0.03
    39   1    -0.01   0.04  -0.07     0.00  -0.02   0.04    -0.00   0.02  -0.00
                     82                     83                     84
                      B                      A                      A
 Frequencies --   1420.9502              1425.6335              1490.8993
 Red. masses --      2.8194                 2.7698                 1.0922
 Frc consts  --      3.3540                 3.3168                 1.4303
 IR Inten    --      0.3991                62.8892                 1.9131
 RamAct Fr= 1--     37.8536              1961.9021                31.2503
  Dep-P Fr= 1--      0.7500                 0.4965                 0.1492
  Dep-U Fr= 1--      0.8571                 0.6636                 0.2596
 Alpha2 Fr= 1--      0.0000                 9.8462                 0.4841
 Beta2  Fr= 1--      5.4077               216.9745                 1.3520
 AlphaG Fr= 1--     -0.0000              -600.1513               -18.8523
 Gamma2 Fr= 1--   1191.3915             -5735.9875              -102.7820
 Delta2 Fr= 1--     19.9884               -45.3906                15.9710
 Raman1 Fr= 1--     151.414               7847.608                125.001
 ROA1   Fr= 1--  115013.213            -552107.301              -9356.000
 CID1   Fr= 1--     759.592                -70.354                -74.847
 Raman2 Fr= 1--      64.892               2603.694                 16.224
 ROA2   Fr= 1--   28433.489            -137300.575              -2594.537
 CID2   Fr= 1--     438.167                -52.733               -159.918
 Raman3 Fr= 1--     129.784               5207.389                 32.448
 ROA3   Fr= 1--  115013.213            -552107.301              -9356.000
 CID3   Fr= 1--     886.191               -106.024               -288.336
 RC180  Fr= 1--       0.714                  0.327                 -0.481
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.04  -0.05     0.00   0.04  -0.05    -0.00   0.00   0.00
     3   7     0.01   0.04  -0.01     0.01   0.04  -0.01    -0.00   0.00   0.00
     4   7     0.01   0.04   0.01    -0.01  -0.04  -0.01     0.00  -0.00   0.00
     5   7     0.00   0.04   0.05    -0.00  -0.04  -0.05     0.00  -0.00   0.00
     6   6     0.00  -0.14   0.04     0.00  -0.15   0.04     0.00  -0.00  -0.00
     7   1    -0.02   0.09   0.30    -0.02   0.11   0.30    -0.00   0.01   0.00
     8   6    -0.01   0.19  -0.05    -0.01   0.19  -0.04    -0.00  -0.00   0.00
     9   1    -0.00  -0.37   0.30    -0.00  -0.35   0.29    -0.00   0.01  -0.00
    10   6     0.00  -0.07   0.01     0.00  -0.07   0.00    -0.00   0.00   0.00
    11   1    -0.01  -0.03   0.18    -0.01  -0.02   0.18     0.00   0.00  -0.00
    12   6     0.00  -0.01  -0.06     0.00  -0.01  -0.05     0.00  -0.00  -0.00
    13   6    -0.01  -0.00   0.06    -0.01  -0.01   0.06     0.00  -0.00  -0.00
    14   1     0.02  -0.18  -0.14     0.02  -0.18  -0.13     0.00   0.00   0.00
    15   6    -0.00  -0.02  -0.01    -0.00  -0.04  -0.01    -0.00   0.02  -0.00
    16   1     0.01   0.04   0.08     0.02   0.12   0.07    -0.01  -0.06   0.01
    17   6    -0.00   0.01   0.01    -0.00   0.01   0.01    -0.02   0.03  -0.00
    18   1    -0.00   0.01  -0.02     0.02  -0.00  -0.07     0.31  -0.14   0.01
    19   1    -0.00  -0.00  -0.02    -0.01  -0.04  -0.03    -0.06  -0.32   0.02
    20   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.02  -0.01   0.04
    21   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.04   0.14  -0.34
    22   1    -0.00   0.02   0.01     0.01  -0.00  -0.01     0.35   0.05  -0.10
    23   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.02   0.01   0.04
    24   1    -0.00   0.02  -0.01    -0.01   0.00  -0.01    -0.35  -0.05  -0.10
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.01     0.04  -0.14  -0.34
    26   6    -0.00   0.01  -0.01     0.00  -0.01   0.01     0.02  -0.03  -0.00
    27   1    -0.00  -0.00   0.02     0.01   0.04  -0.03     0.06   0.32   0.02
    28   1    -0.00   0.01   0.02    -0.02   0.00  -0.07    -0.31   0.14   0.01
    29   6    -0.00  -0.02   0.01     0.00   0.04  -0.01     0.00  -0.02  -0.00
    30   1     0.01   0.04  -0.08    -0.02  -0.12   0.07     0.01   0.06   0.01
    31   6    -0.01  -0.00  -0.06     0.01   0.01   0.06    -0.00   0.00  -0.00
    32   1     0.02  -0.18   0.14    -0.02   0.18  -0.13    -0.00  -0.00   0.00
    33   6     0.00  -0.01   0.06    -0.00   0.01  -0.05    -0.00   0.00  -0.00
    34   6     0.00  -0.07  -0.01    -0.00   0.07   0.00     0.00  -0.00   0.00
    35   1    -0.01  -0.03  -0.18     0.01   0.02   0.18    -0.00  -0.00  -0.00
    36   6    -0.01   0.19   0.05     0.01  -0.19  -0.04     0.00   0.00   0.00
    37   1    -0.00  -0.37  -0.30     0.00   0.35   0.29     0.00  -0.01  -0.00
    38   6     0.00  -0.14  -0.04    -0.00   0.15   0.04    -0.00   0.00  -0.00
    39   1    -0.02   0.09  -0.30     0.02  -0.11   0.30     0.00  -0.01   0.00
                     85                     86                     87
                      B                      B                      B
 Frequencies --   1491.7337              1496.8531              1497.6751
 Red. masses --      1.0900                 1.9319                 1.4913
 Frc consts  --      1.4291                 2.5503                 1.9708
 IR Inten    --      4.5796                48.3260                12.6973
 RamAct Fr= 1--     18.1776                23.7622                11.3282
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      2.5968                 3.3946                 1.6183
 AlphaG Fr= 1--     -0.0000                -0.0000                -0.0000
 Gamma2 Fr= 1--     -6.9562              -515.6372              -202.2136
 Delta2 Fr= 1--      0.4443                -4.4787                -4.4544
 Raman1 Fr= 1--      72.711                 95.049                 45.313
 ROA1   Fr= 1--    -653.583             -49644.493             -19555.043
 CID1   Fr= 1--      -8.989               -522.305               -431.556
 Raman2 Fr= 1--      31.162                 40.735                 19.420
 ROA2   Fr= 1--    -170.504             -12339.464              -4817.491
 CID2   Fr= 1--      -5.472               -302.919               -248.071
 Raman3 Fr= 1--      62.323                 81.470                 38.840
 ROA3   Fr= 1--    -653.583             -49644.493             -19555.043
 CID3   Fr= 1--     -10.487               -609.356               -503.482
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7    -0.00   0.00   0.00     0.01  -0.05  -0.06    -0.00   0.04   0.04
     3   7     0.00   0.00   0.00     0.00  -0.04  -0.02    -0.00   0.02   0.01
     4   7     0.00   0.00  -0.00     0.00  -0.04   0.02    -0.00   0.02  -0.01
     5   7    -0.00   0.00  -0.00     0.01  -0.05   0.06    -0.00   0.04  -0.04
     6   6     0.00  -0.00  -0.00    -0.01   0.07   0.10     0.01  -0.05  -0.07
     7   1    -0.00   0.01   0.01     0.02  -0.22  -0.17    -0.01   0.16   0.12
     8   6    -0.00   0.00   0.00     0.00   0.02  -0.08    -0.00  -0.01   0.05
     9   1    -0.00   0.00  -0.00     0.01  -0.17   0.02    -0.00   0.12  -0.02
    10   6    -0.00   0.00   0.00    -0.00  -0.04   0.04     0.00   0.03  -0.03
    11   1     0.00   0.00  -0.00     0.01  -0.08  -0.05    -0.01   0.05   0.04
    12   6     0.00  -0.00  -0.00    -0.00   0.06   0.03     0.00  -0.04  -0.02
    13   6     0.00  -0.00  -0.00     0.00   0.01  -0.00    -0.00  -0.01   0.00
    14   1    -0.00   0.00   0.00    -0.01   0.07   0.05    -0.00  -0.04  -0.04
    15   6     0.00   0.00  -0.01     0.00   0.01  -0.00     0.00  -0.01  -0.01
    16   1    -0.00  -0.01   0.04     0.00  -0.01   0.02     0.01  -0.01  -0.01
    17   6     0.00  -0.01   0.01     0.02  -0.05   0.00     0.03  -0.05   0.00
    18   1    -0.07   0.02  -0.00    -0.37   0.15   0.01    -0.41   0.17   0.00
    19   1     0.01   0.08  -0.05     0.07   0.41  -0.02     0.08   0.45  -0.02
    20   6    -0.03  -0.02   0.04     0.00   0.00  -0.00     0.01   0.00  -0.00
    21   1    -0.05   0.26  -0.41     0.01  -0.03   0.05     0.01  -0.04   0.08
    22   1     0.47   0.04  -0.15    -0.05  -0.03   0.01    -0.08  -0.02   0.02
    23   6    -0.03  -0.02  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.47   0.04   0.15    -0.05  -0.03  -0.01    -0.08  -0.02  -0.02
    25   1    -0.05   0.26   0.41     0.01  -0.03  -0.05     0.01  -0.04  -0.08
    26   6     0.00  -0.01  -0.01     0.02  -0.05  -0.00     0.03  -0.05  -0.00
    27   1     0.01   0.08   0.05     0.07   0.41   0.02     0.08   0.45   0.02
    28   1    -0.07   0.02   0.00    -0.37   0.15  -0.01    -0.41   0.17  -0.00
    29   6     0.00   0.00   0.01     0.00   0.01   0.00     0.00  -0.01   0.01
    30   1    -0.00  -0.01  -0.04     0.00  -0.01  -0.02     0.01  -0.01   0.01
    31   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.01  -0.00
    32   1    -0.00   0.00  -0.00    -0.01   0.07  -0.05    -0.00  -0.04   0.04
    33   6     0.00  -0.00   0.00    -0.00   0.06  -0.03     0.00  -0.04   0.02
    34   6    -0.00   0.00  -0.00    -0.00  -0.04  -0.04     0.00   0.03   0.03
    35   1     0.00   0.00   0.00     0.01  -0.08   0.05    -0.01   0.05  -0.04
    36   6    -0.00   0.00  -0.00     0.00   0.02   0.08    -0.00  -0.01  -0.05
    37   1    -0.00   0.00   0.00     0.01  -0.17  -0.02    -0.00   0.12   0.02
    38   6     0.00  -0.00   0.00    -0.01   0.07  -0.10     0.01  -0.05   0.07
    39   1    -0.00   0.01  -0.01     0.02  -0.22   0.17    -0.01   0.16  -0.12
                     88                     89                     90
                      A                      A                      B
 Frequencies --   1501.7719              1507.0112              1562.8546
 Red. masses --      3.3694                 1.1184                 6.7983
 Frc consts  --      4.4773                 1.4965                 9.7833
 IR Inten    --      1.8163                 4.6227                 0.1602
 RamAct Fr= 1--   6114.9246               111.7979                91.9144
  Dep-P Fr= 1--      0.3151                 0.4444                 0.7500
  Dep-U Fr= 1--      0.4792                 0.6154                 0.8571
 Alpha2 Fr= 1--     59.9179                 0.7007                 0.0000
 Beta2  Fr= 1--    488.3743                11.4664                13.1306
 AlphaG Fr= 1--  -3896.4191               -68.3425                -0.0000
 Gamma2 Fr= 1-- -20449.8815              -339.6268               299.2481
 Delta2 Fr= 1--     21.7173               -11.6062                32.5071
 Raman1 Fr= 1--   24459.698                447.192                367.657
 ROA1   Fr= 1---1962493.670             -32975.568              29768.049
 CID1   Fr= 1--     -80.234                -73.739                 80.967
 Raman2 Fr= 1--    5860.492                137.597                157.567
 ROA2   Fr= 1-- -490970.895              -8058.192               6921.898
 CID2   Fr= 1--     -83.776                -58.564                 43.930
 Raman3 Fr= 1--   11720.983                275.194                315.135
 ROA3   Fr= 1---1962493.670             -32975.568              29768.049
 CID3   Fr= 1--    -167.434               -119.827                 94.461
 RC180  Fr= 1--      -0.042                  0.231                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.01  -0.08  -0.11    -0.00   0.01   0.01    -0.00   0.02   0.02
     3   7     0.00  -0.05  -0.02     0.00   0.00   0.00     0.02  -0.20  -0.08
     4   7    -0.00   0.05  -0.02    -0.00  -0.00   0.00     0.02  -0.20   0.08
     5   7    -0.01   0.08  -0.11     0.00  -0.01   0.01    -0.00   0.02  -0.02
     6   6    -0.01   0.10   0.17     0.00  -0.01  -0.02     0.01  -0.07  -0.09
     7   1     0.04  -0.38  -0.28    -0.00   0.04   0.03    -0.01   0.13   0.10
     8   6     0.01   0.04  -0.13    -0.00  -0.00   0.01    -0.01   0.06   0.05
     9   1     0.01  -0.29   0.05    -0.00   0.02  -0.00    -0.00  -0.03   0.11
    10   6    -0.00  -0.06   0.07     0.00   0.00  -0.01     0.02  -0.11  -0.19
    11   1     0.01  -0.13  -0.08    -0.00   0.01   0.01    -0.02   0.02   0.39
    12   6    -0.01   0.11   0.04     0.00  -0.01  -0.00    -0.02   0.12   0.30
    13   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.15  -0.07
    14   1    -0.01   0.11   0.10     0.00  -0.01  -0.01     0.01   0.17  -0.10
    15   6    -0.00   0.01   0.01     0.00  -0.01  -0.01    -0.01   0.04   0.01
    16   1     0.00   0.01   0.01     0.01   0.03   0.03    -0.00  -0.00   0.12
    17   6     0.00  -0.01  -0.00     0.02  -0.04   0.00    -0.00  -0.01   0.00
    18   1    -0.07   0.03   0.01    -0.34   0.14   0.01     0.02  -0.01   0.02
    19   1     0.01   0.08  -0.00     0.06   0.36  -0.02    -0.00  -0.01  -0.01
    20   6    -0.01  -0.01   0.01    -0.02  -0.02   0.03    -0.00   0.00  -0.00
    21   1    -0.01   0.06  -0.10    -0.03   0.18  -0.28    -0.00   0.01  -0.01
    22   1     0.11   0.01  -0.03     0.32   0.03  -0.08     0.01  -0.01  -0.01
    23   6     0.01   0.01   0.01     0.02   0.02   0.03    -0.00   0.00   0.00
    24   1    -0.11  -0.01  -0.03    -0.32  -0.03  -0.08     0.01  -0.01   0.01
    25   1     0.01  -0.06  -0.10     0.03  -0.18  -0.28    -0.00   0.01   0.01
    26   6    -0.00   0.01  -0.00    -0.02   0.04   0.00    -0.00  -0.01  -0.00
    27   1    -0.01  -0.08  -0.00    -0.06  -0.36  -0.02    -0.00  -0.01   0.01
    28   1     0.07  -0.03   0.01     0.34  -0.14   0.01     0.02  -0.01  -0.02
    29   6     0.00  -0.01   0.01    -0.00   0.01  -0.01    -0.01   0.04  -0.01
    30   1    -0.00  -0.01   0.01    -0.01  -0.03   0.03    -0.00  -0.00  -0.12
    31   6    -0.00  -0.01  -0.01    -0.00  -0.00   0.00     0.00   0.15   0.07
    32   1     0.01  -0.11   0.10    -0.00   0.01  -0.01     0.01   0.17   0.10
    33   6     0.01  -0.11   0.04    -0.00   0.01  -0.00    -0.02   0.12  -0.30
    34   6     0.00   0.06   0.07    -0.00  -0.00  -0.01     0.02  -0.11   0.19
    35   1    -0.01   0.13  -0.08     0.00  -0.01   0.01    -0.02   0.02  -0.39
    36   6    -0.01  -0.04  -0.13     0.00   0.00   0.01    -0.01   0.06  -0.05
    37   1    -0.01   0.29   0.05     0.00  -0.02  -0.00    -0.00  -0.03  -0.11
    38   6     0.01  -0.10   0.17    -0.00   0.01  -0.02     0.01  -0.07   0.09
    39   1    -0.04   0.38  -0.28     0.00  -0.04   0.03    -0.01   0.13  -0.10
                     91                     92                     93
                      A                      B                      A
 Frequencies --   1568.5481              1622.4296              1632.8679
 Red. masses --      6.9087                 5.8085                 6.2198
 Frc consts  --     10.0148                 9.0084                 9.7707
 IR Inten    --      4.2787               295.3518               648.8920
 RamAct Fr= 1--    949.3925              1861.3024              1188.4958
  Dep-P Fr= 1--      0.1116                 0.7500                 0.7424
  Dep-U Fr= 1--      0.2008                 0.8571                 0.8521
 Alpha2 Fr= 1--     16.1552                 0.0000                 0.1542
 Beta2  Fr= 1--     31.7729               265.9003               168.7941
 AlphaG Fr= 1--   -257.7582                -0.0000               188.1052
 Gamma2 Fr= 1--   -690.5222             13526.6284            -13236.5812
 Delta2 Fr= 1--    -21.9657               142.4753              -511.1775
 Raman1 Fr= 1--    3797.570               7445.210               4753.983
 ROA1   Fr= 1--  -66993.030            1303115.533           -1287069.479
 CID1   Fr= 1--     -17.641                175.027               -270.735
 Raman2 Fr= 1--     381.275               3190.804               2025.529
 ROA2   Fr= 1--  -16396.806             323499.278            -313588.530
 CID2   Fr= 1--     -43.005                101.385               -154.818
 Raman3 Fr= 1--     762.549               6381.608               4051.057
 ROA3   Fr= 1--  -66993.030            1303115.533           -1287069.479
 CID3   Fr= 1--     -87.854                204.199               -317.712
 RC180  Fr= 1--      -0.598                  0.714                  0.704
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.00   0.02   0.01     0.00   0.01  -0.00     0.00   0.00  -0.02
     3   7     0.01  -0.21  -0.09     0.03  -0.19  -0.10     0.03  -0.20  -0.11
     4   7    -0.01   0.21  -0.09     0.03  -0.19   0.10    -0.03   0.20  -0.11
     5   7     0.00  -0.02   0.01     0.00   0.01   0.00    -0.00  -0.00  -0.02
     6   6     0.01  -0.07  -0.09    -0.00   0.04   0.04    -0.00   0.04   0.05
     7   1    -0.01   0.14   0.11     0.00  -0.00  -0.00     0.00  -0.03  -0.01
     8   6    -0.01   0.06   0.05     0.00  -0.07   0.03     0.00  -0.06   0.03
     9   1    -0.00  -0.02   0.11    -0.00   0.07  -0.05     0.00   0.04  -0.04
    10   6     0.02  -0.11  -0.19    -0.00   0.06   0.01    -0.00   0.06   0.02
    11   1    -0.02   0.02   0.38     0.00   0.05  -0.09     0.00   0.04  -0.09
    12   6    -0.02   0.12   0.31     0.01  -0.10  -0.17     0.01  -0.09  -0.17
    13   6     0.00   0.15  -0.07    -0.02   0.26   0.21    -0.02   0.27   0.22
    14   1     0.01   0.18  -0.09     0.06  -0.26  -0.37     0.06  -0.26  -0.37
    15   6    -0.00   0.04   0.05    -0.02   0.02  -0.01    -0.01   0.00   0.02
    16   1     0.01   0.03   0.07     0.02   0.06   0.25     0.03   0.11   0.19
    17   6    -0.00  -0.00  -0.01    -0.00   0.00   0.01    -0.00  -0.00  -0.00
    18   1     0.03  -0.02   0.05     0.00  -0.00  -0.00    -0.00   0.00   0.03
    19   1    -0.01  -0.02   0.00    -0.00   0.00  -0.02    -0.00   0.01  -0.01
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    21   1    -0.00  -0.00   0.01    -0.00   0.01  -0.01    -0.00   0.01  -0.00
    22   1    -0.00  -0.00  -0.00     0.01   0.00  -0.00     0.00   0.01   0.00
    23   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    24   1     0.00   0.00  -0.00     0.01   0.00   0.00    -0.00  -0.01   0.00
    25   1     0.00   0.00   0.01    -0.00   0.01   0.01     0.00  -0.01  -0.00
    26   6     0.00   0.00  -0.01    -0.00   0.00  -0.01     0.00   0.00  -0.00
    27   1     0.01   0.02   0.00    -0.00   0.00   0.02     0.00  -0.01  -0.01
    28   1    -0.03   0.02   0.05     0.00  -0.00   0.00     0.00  -0.00   0.03
    29   6     0.00  -0.04   0.05    -0.02   0.02   0.01     0.01  -0.00   0.02
    30   1    -0.01  -0.03   0.07     0.02   0.06  -0.25    -0.03  -0.11   0.19
    31   6    -0.00  -0.15  -0.07    -0.02   0.26  -0.21     0.02  -0.27   0.22
    32   1    -0.01  -0.18  -0.09     0.06  -0.26   0.37    -0.06   0.26  -0.37
    33   6     0.02  -0.12   0.31     0.01  -0.10   0.17    -0.01   0.09  -0.17
    34   6    -0.02   0.11  -0.19    -0.00   0.06  -0.01     0.00  -0.06   0.02
    35   1     0.02  -0.02   0.38     0.00   0.05   0.09    -0.00  -0.04  -0.09
    36   6     0.01  -0.06   0.05     0.00  -0.07  -0.03    -0.00   0.06   0.03
    37   1     0.00   0.02   0.11    -0.00   0.07   0.05    -0.00  -0.04  -0.04
    38   6    -0.01   0.07  -0.09    -0.00   0.04  -0.04     0.00  -0.04   0.05
    39   1     0.01  -0.14   0.11     0.00  -0.00   0.00    -0.00   0.03  -0.01
                     94                     95                     96
                      A                      B                      A
 Frequencies --   2956.7572              2971.1763              3015.1528
 Red. masses --      1.0786                 1.0841                 1.0717
 Frc consts  --      5.5559                 5.6385                 5.7404
 IR Inten    --     21.6305                29.6005                16.3199
 RamAct Fr= 1--   1115.4039               363.4979               378.6531
  Dep-P Fr= 1--      0.0298                 0.7500                 0.0258
  Dep-U Fr= 1--      0.0579                 0.8571                 0.0502
 Alpha2 Fr= 1--     23.1128                 0.0000                 7.9212
 Beta2  Fr= 1--     10.7610                51.9283                 3.1712
 AlphaG Fr= 1--   -366.2011                -0.0000               -68.9456
 Gamma2 Fr= 1--    463.6225               672.5232                64.6525
 Delta2 Fr= 1--    -69.1507               218.3219                 6.5317
 Raman1 Fr= 1--    4461.616               1453.992               1514.613
 ROA1   Fr= 1--   42294.934              71548.525               6415.657
 CID1   Fr= 1--       9.480                 49.208                  4.236
 Raman2 Fr= 1--     129.132                623.139                 38.055
 ROA2   Fr= 1--   11680.145              14393.981               1499.407
 CID2   Fr= 1--      90.452                 23.099                 39.401
 Raman3 Fr= 1--     258.263               1246.278                 76.109
 ROA3   Fr= 1--   42294.934              71548.525               6415.657
 CID3   Fr= 1--     163.767                 57.410                 84.295
 RC180  Fr= 1--      -0.884                  0.714                 -0.900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     8   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    13   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    15   6    -0.06   0.01   0.00    -0.06   0.01   0.00    -0.00   0.00  -0.00
    16   1     0.70  -0.09  -0.03     0.69  -0.09  -0.03     0.02  -0.00  -0.00
    17   6     0.00   0.00   0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    18   1    -0.01  -0.02  -0.00     0.00  -0.01  -0.00    -0.01  -0.02   0.00
    19   1    -0.03   0.01   0.00    -0.12   0.01   0.01    -0.16   0.02   0.01
    20   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.05  -0.00   0.01
    21   1    -0.03  -0.00   0.00    -0.02  -0.00  -0.00     0.67  -0.02  -0.04
    22   1     0.00  -0.00   0.00     0.00  -0.00   0.01    -0.06   0.07  -0.11
    23   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.05   0.00   0.01
    24   1    -0.00   0.00   0.00     0.00  -0.00  -0.01     0.06  -0.07  -0.11
    25   1     0.03   0.00   0.00    -0.02  -0.00   0.00    -0.67   0.02  -0.04
    26   6    -0.00  -0.00   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    27   1     0.03  -0.01   0.00    -0.12   0.01  -0.01     0.16  -0.02   0.01
    28   1     0.01   0.02  -0.00     0.00  -0.01   0.00     0.01   0.02   0.00
    29   6     0.06  -0.01   0.00    -0.06   0.01  -0.00     0.00  -0.00  -0.00
    30   1    -0.70   0.09  -0.03     0.69  -0.09   0.03    -0.02   0.00  -0.00
    31   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    34   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    35   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
                     97                     98                     99
                      B                      A                      B
 Frequencies --   3021.3033              3026.4220              3027.7409
 Red. masses --      1.0658                 1.0612                 1.0600
 Frc consts  --      5.7321                 5.7265                 5.7253
 IR Inten    --     18.6678                 3.3636                46.5324
 RamAct Fr= 1--     39.9954               102.1907                11.6609
  Dep-P Fr= 1--      0.7500                 0.1557                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2695                 0.8571
 Alpha2 Fr= 1--      0.0000                 1.5568                 0.0000
 Beta2  Fr= 1--      5.7136                 4.5904                 1.6658
 AlphaG Fr= 1--     -0.0000               -24.9140                -0.0000
 Gamma2 Fr= 1--     14.5945               -24.8041                19.4961
 Delta2 Fr= 1--     19.4627               -23.0948                -7.3320
 Raman1 Fr= 1--     159.982                408.763                 46.644
 ROA1   Fr= 1--    2023.881              -3120.231               1636.998
 CID1   Fr= 1--      12.651                 -7.633                 35.096
 Raman2 Fr= 1--      68.564                 55.084                 19.990
 ROA2   Fr= 1--     194.567               -410.541                526.561
 CID2   Fr= 1--       2.838                 -7.453                 26.341
 Raman3 Fr= 1--     137.127                110.169                 39.980
 ROA3   Fr= 1--    2023.881              -3120.231               1636.998
 CID3   Fr= 1--      14.759                -28.322                 40.945
 RC180  Fr= 1--       0.714                 -0.461                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     5   7    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     7   1    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
     8   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1     0.00  -0.00   0.00     0.00   0.01  -0.01     0.00   0.01  -0.01
    15   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.00   0.00
    16   1    -0.04   0.00   0.00     0.02  -0.01  -0.00     0.09  -0.01  -0.00
    17   6     0.03  -0.01  -0.00    -0.04   0.03   0.00    -0.03   0.03   0.00
    18   1     0.05   0.08   0.00    -0.16  -0.31   0.00    -0.16  -0.31   0.00
    19   1    -0.36   0.05   0.01     0.59  -0.07  -0.02     0.47  -0.06  -0.01
    20   6    -0.04  -0.01   0.02    -0.01  -0.00   0.01    -0.01  -0.01   0.02
    21   1     0.54  -0.02  -0.03     0.11  -0.01  -0.01     0.26  -0.01  -0.01
    22   1    -0.10   0.12  -0.20    -0.05   0.06  -0.10    -0.10   0.13  -0.22
    23   6    -0.04  -0.01  -0.02     0.01   0.00   0.01    -0.01  -0.01  -0.02
    24   1    -0.10   0.12   0.20     0.05  -0.06  -0.10    -0.10   0.13   0.22
    25   1     0.54  -0.02   0.03    -0.11   0.01  -0.01     0.26  -0.01   0.01
    26   6     0.03  -0.01   0.00     0.04  -0.03   0.00    -0.03   0.03  -0.00
    27   1    -0.36   0.05  -0.01    -0.59   0.07  -0.02     0.47  -0.06   0.01
    28   1     0.05   0.08  -0.00     0.16   0.31   0.00    -0.16  -0.31  -0.00
    29   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.01   0.00  -0.00
    30   1    -0.04   0.00  -0.00    -0.02   0.01  -0.00     0.09  -0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00  -0.01  -0.01     0.00   0.01   0.01
    33   6     0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    34   6     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    35   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    37   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    38   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    39   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
                    100                    101                    102
                      B                      A                      A
 Frequencies --   3067.5665              3068.6017              3070.6165
 Red. masses --      1.0966                 1.0907                 1.1018
 Frc consts  --      6.0799                 6.0512                 6.1207
 IR Inten    --     40.4624                65.1046                 0.0022
 RamAct Fr= 1--     84.9886               580.1392               100.3232
  Dep-P Fr= 1--      0.7500                 0.1616                 0.4697
  Dep-U Fr= 1--      0.8571                 0.2782                 0.6392
 Alpha2 Fr= 1--      0.0000                 8.7070                 0.5669
 Beta2  Fr= 1--     12.1412                26.9034                10.6875
 AlphaG Fr= 1--     -0.0000               -61.0135               -10.0205
 Gamma2 Fr= 1--   -110.2060                76.3318               -80.1422
 Delta2 Fr= 1--    -66.5610                27.3870                11.1726
 Raman1 Fr= 1--     339.954               2320.557                401.293
 ROA1   Fr= 1--  -12709.731               8204.236              -7336.127
 CID1   Fr= 1--     -37.387                  3.535                -18.281
 Raman2 Fr= 1--     145.695                322.841                128.250
 ROA2   Fr= 1--   -2112.456               1612.867              -2012.793
 CID2   Fr= 1--     -14.499                  4.996                -15.694
 Raman3 Fr= 1--     291.390                645.681                256.500
 ROA3   Fr= 1--  -12709.731               8204.236              -7336.127
 CID3   Fr= 1--     -43.618                 12.706                -28.601
 RC180  Fr= 1--       0.714                 -0.444                  0.278
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     3   7     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     8   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    14   1    -0.00  -0.02   0.02     0.00   0.01  -0.00    -0.00  -0.02   0.02
    15   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1     0.03  -0.00  -0.00     0.00  -0.00   0.00     0.04  -0.01   0.00
    17   6    -0.03  -0.03   0.00     0.00   0.01   0.00    -0.05  -0.04   0.00
    18   1     0.20   0.43  -0.01    -0.06  -0.12   0.00     0.25   0.55  -0.01
    19   1     0.16  -0.03  -0.00     0.05  -0.00  -0.00     0.33  -0.05  -0.01
    20   6     0.03  -0.02   0.03    -0.03   0.03  -0.04    -0.01   0.00  -0.00
    21   1    -0.17  -0.00   0.02     0.13   0.00  -0.02     0.11  -0.00  -0.01
    22   1    -0.15   0.22  -0.37     0.23  -0.33   0.55     0.02  -0.04   0.06
    23   6     0.03  -0.02  -0.03     0.03  -0.03  -0.04     0.01  -0.00  -0.00
    24   1    -0.15   0.22   0.37    -0.23   0.33   0.55    -0.02   0.04   0.06
    25   1    -0.17  -0.00  -0.02    -0.13  -0.00  -0.02    -0.11   0.00  -0.01
    26   6    -0.03  -0.03  -0.00    -0.00  -0.01   0.00     0.05   0.04   0.00
    27   1     0.16  -0.03   0.00    -0.05   0.00  -0.00    -0.33   0.05  -0.01
    28   1     0.20   0.43   0.01     0.06   0.12   0.00    -0.25  -0.55  -0.01
    29   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1     0.03  -0.00   0.00    -0.00   0.00   0.00    -0.04   0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.02  -0.02    -0.00  -0.01  -0.00     0.00   0.02   0.02
    33   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    35   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    36   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    38   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
                    103                    104                    105
                      B                      B                      A
 Frequencies --   3075.1796              3142.8526              3143.0744
 Red. masses --      1.1046                 1.0911                 1.0910
 Frc consts  --      6.1546                 6.3497                 6.3499
 IR Inten    --     62.4545                20.8138                14.0954
 RamAct Fr= 1--     87.3642               671.7634              1669.7060
  Dep-P Fr= 1--      0.7500                 0.7500                 0.3458
  Dep-U Fr= 1--      0.8571                 0.8571                 0.5139
 Alpha2 Fr= 1--      0.0000                 0.0000                14.8593
 Beta2  Fr= 1--     12.4806                95.9662               143.0051
 AlphaG Fr= 1--     -0.0000                 0.0000             -1109.1888
 Gamma2 Fr= 1--     33.0677              -435.9742             -5318.4587
 Delta2 Fr= 1--     52.1558                 2.9121               -36.3621
 Raman1 Fr= 1--     349.457               2687.054               6678.824
 ROA1   Fr= 1--    4843.483             -41760.334            -511735.626
 CID1   Fr= 1--      13.860                -15.541                -76.621
 Raman2 Fr= 1--     149.767               1151.594               1716.061
 ROA2   Fr= 1--     376.377             -10486.677            -127352.113
 CID2   Fr= 1--       2.513                 -9.106                -74.212
 Raman3 Fr= 1--     299.535               2303.189               3432.121
 ROA3   Fr= 1--    4843.483             -41760.334            -511735.626
 CID3   Fr= 1--      16.170                -18.132               -149.102
 RC180  Fr= 1--       0.714                  0.714                  0.028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     8   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    10   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    11   1    -0.00   0.00  -0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.05   0.04    -0.00  -0.05   0.04
    14   1    -0.00  -0.01   0.01     0.04   0.53  -0.46     0.04   0.53  -0.46
    15   6    -0.01   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1     0.06  -0.01  -0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    17   6    -0.04  -0.02   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    18   1     0.16   0.34  -0.00     0.01   0.03   0.00     0.01   0.03   0.00
    19   1     0.31  -0.05  -0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    20   6    -0.04   0.02  -0.02    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    21   1     0.32  -0.00  -0.03     0.00   0.00   0.00     0.00  -0.00  -0.00
    22   1     0.13  -0.19   0.31    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.04   0.02   0.02    -0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.13  -0.19  -0.31    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.32  -0.00   0.03     0.00   0.00  -0.00    -0.00   0.00  -0.00
    26   6    -0.04  -0.02  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    27   1     0.31  -0.05   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    28   1     0.16   0.34   0.00     0.01   0.03  -0.00    -0.01  -0.03   0.00
    29   6    -0.01   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    30   1     0.06  -0.01   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    31   6     0.00   0.00   0.00    -0.00  -0.05  -0.04     0.00   0.05   0.04
    32   1    -0.00  -0.01  -0.01     0.04   0.53   0.46    -0.04  -0.53  -0.46
    33   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    35   1    -0.00   0.00   0.00     0.00  -0.01  -0.00    -0.00   0.01   0.00
    36   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
                    106                    107                    108
                      B                      A                      B
 Frequencies --   3224.8771              3226.3475              3232.9339
 Red. masses --      1.0889                 1.0887                 1.0942
 Frc consts  --      6.6719                 6.6768                 6.7382
 IR Inten    --      0.3921                 0.9671                11.3604
 RamAct Fr= 1--    175.9526               321.6746                 5.4370
  Dep-P Fr= 1--      0.7500                 0.6635                 0.7500
  Dep-U Fr= 1--      0.8571                 0.7977                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.4955                 0.0000
 Beta2  Fr= 1--     25.1361                42.7683                 0.7767
 AlphaG Fr= 1--     -0.0000               -45.7094                -0.0000
 Gamma2 Fr= 1--   -254.1326              -846.1325                71.6064
 Delta2 Fr= 1--     -7.0707               -15.5236                 1.2685
 Raman1 Fr= 1--     703.811               1286.698                 21.748
 ROA1   Fr= 1--  -24622.989             -81725.475               6914.802
 CID1   Fr= 1--     -34.985                -63.516                317.948
 Raman2 Fr= 1--     301.633                513.220                  9.321
 ROA2   Fr= 1--   -6042.617             -20182.992               1708.405
 CID2   Fr= 1--     -20.033                -39.326                183.293
 Raman3 Fr= 1--     603.266               1026.440                 18.641
 ROA3   Fr= 1--  -24622.989             -81725.475               6914.802
 CID3   Fr= 1--     -40.816                -79.620                370.940
 RC180  Fr= 1--       0.714                  0.595                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     3   7     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02    -0.00  -0.03   0.03
     7   1     0.01   0.31  -0.33    -0.00  -0.23   0.24     0.01   0.31  -0.33
     8   6     0.00  -0.02  -0.03    -0.00   0.02   0.03    -0.00   0.01   0.00
     9   1    -0.03   0.22   0.37     0.03  -0.24  -0.39     0.00  -0.04  -0.05
    10   6    -0.00   0.03  -0.01     0.00  -0.04   0.01     0.00  -0.05   0.01
    11   1     0.01  -0.32   0.09    -0.01   0.41  -0.11    -0.02   0.52  -0.14
    12   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    18   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    19   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    22   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    24   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    27   1    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    28   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    29   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    30   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    33   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00   0.03   0.01    -0.00   0.04   0.01     0.00  -0.05  -0.01
    35   1     0.01  -0.32  -0.09     0.01  -0.41  -0.11    -0.02   0.52   0.14
    36   6     0.00  -0.02   0.03     0.00  -0.02   0.03    -0.00   0.01  -0.00
    37   1    -0.03   0.22  -0.37    -0.03   0.24  -0.39     0.00  -0.04   0.05
    38   6    -0.00  -0.03  -0.03    -0.00  -0.02  -0.02    -0.00  -0.03  -0.03
    39   1     0.01   0.31   0.33     0.00   0.23   0.24     0.01   0.31   0.33
                    109                    110                    111
                      A                      B                      A
 Frequencies --   3235.1839              3248.9025              3249.9243
 Red. masses --      1.0938                 1.1034                 1.1032
 Frc consts  --      6.7449                 6.8622                 6.8651
 IR Inten    --      3.0187                 8.1071                15.1987
 RamAct Fr= 1--     46.7353                75.6239              1678.3608
  Dep-P Fr= 1--      0.7443                 0.7500                 0.1841
  Dep-U Fr= 1--      0.8534                 0.8571                 0.3109
 Alpha2 Fr= 1--      0.0045                 0.0000                23.7689
 Beta2  Fr= 1--      6.6474                10.8034                86.9660
 AlphaG Fr= 1--     -3.3995                -0.0000              -696.1317
 Gamma2 Fr= 1--     18.1808               -20.9992             -2202.0771
 Delta2 Fr= 1--      8.3578                25.4334                44.7493
 Raman1 Fr= 1--     186.941                302.495               6713.443
 ROA1   Fr= 1--    2012.802              -1202.058            -209967.422
 CID1   Fr= 1--      10.767                 -3.974                -31.276
 Raman2 Fr= 1--      79.769                129.641               1043.592
 ROA2   Fr= 1--     369.476               -707.448             -53207.844
 CID2   Fr= 1--       4.632                 -5.457                -50.985
 Raman3 Fr= 1--     159.539                259.282               2087.184
 ROA3   Fr= 1--    2012.802              -1202.058            -209967.422
 CID3   Fr= 1--      12.616                 -4.636               -100.598
 RC180  Fr= 1--       0.707                  0.714                 -0.378
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     5   7    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02     0.00   0.02  -0.02
     7   1     0.01   0.35  -0.37    -0.00  -0.21   0.21    -0.00  -0.25   0.26
     8   6     0.00  -0.00  -0.01     0.00  -0.03  -0.04     0.00  -0.03  -0.04
     9   1    -0.01   0.04   0.07    -0.04   0.29   0.47    -0.04   0.27   0.45
    10   6     0.00  -0.04   0.01     0.00  -0.03   0.01     0.00  -0.03   0.01
    11   1    -0.01   0.47  -0.13    -0.01   0.31  -0.09    -0.01   0.28  -0.08
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    16   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    18   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    19   1    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    20   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    21   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    22   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    24   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    27   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    28   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    29   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    30   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    31   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.04   0.01     0.00  -0.03  -0.01    -0.00   0.03   0.01
    35   1     0.01  -0.47  -0.13    -0.01   0.31   0.09     0.01  -0.28  -0.08
    36   6    -0.00   0.00  -0.01     0.00  -0.03   0.04    -0.00   0.03  -0.04
    37   1     0.01  -0.04   0.07    -0.04   0.29  -0.47     0.04  -0.27   0.45
    38   6     0.00   0.03   0.03     0.00   0.02   0.02    -0.00  -0.02  -0.02
    39   1    -0.01  -0.35  -0.37    -0.00  -0.21  -0.21     0.00   0.25   0.26

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 28 and mass  57.93535
 Atom     2 has atomic number  7 and mass  14.00307
 Atom     3 has atomic number  7 and mass  14.00307
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  7 and mass  14.00307
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  6 and mass  12.00000
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  6 and mass  12.00000
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  6 and mass  12.00000
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  6 and mass  12.00000
 Atom    39 has atomic number  1 and mass   1.00783
 Molecular mass:   324.08849 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4818.025056447.50548**********
           X            0.00000  -0.03992   0.99920
           Y            0.00000   0.99920   0.03992
           Z            1.00000   0.00000   0.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01798     0.01343     0.00777
 Rotational constants (GHZ):           0.37458     0.27991     0.16197
 Zero-point vibrational energy     839710.6 (Joules/Mol)
                                  200.69564 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     70.44    80.29   101.27   140.62   179.83
          (Kelvin)            217.97   220.77   239.37   307.84   365.98
                              371.82   395.37   399.32   477.88   489.85
                              521.75   557.48   575.77   580.88   614.40
                              639.90   677.02   704.80   825.71   875.68
                              880.58   885.49   952.32   953.35  1002.63
                             1003.74  1062.03  1067.12  1128.36  1162.91
                             1181.85  1191.86  1197.71  1226.84  1236.35
                             1247.84  1269.83  1293.37  1326.67  1329.15
                             1356.82  1380.09  1382.33  1385.44  1449.15
                             1456.59  1527.90  1530.32  1531.17  1545.53
                             1551.71  1583.45  1590.10  1599.06  1605.08
                             1659.19  1689.54  1769.74  1771.69  1785.74
                             1826.50  1828.54  1857.83  1867.31  1885.30
                             1901.92  1907.32  1922.30  1934.55  1955.02
                             1959.88  1978.94  1982.85  1993.50  2003.55
                             2008.45  2044.43  2051.17  2145.07  2146.27
                             2153.64  2154.82  2160.71  2168.25  2248.60
                             2256.79  2334.31  2349.33  4254.11  4274.86
                             4338.13  4346.98  4354.35  4356.24  4413.54
                             4415.03  4417.93  4424.50  4521.86  4522.18
                             4639.88  4641.99  4651.47  4654.71  4674.45
                             4675.92
 
 Zero-point correction=                           0.319829 (Hartree/Particle)
 Thermal correction to Energy=                    0.336763
 Thermal correction to Enthalpy=                  0.337707
 Thermal correction to Gibbs Free Energy=         0.276126
 Sum of electronic and zero-point Energies=          -2348.073912
 Sum of electronic and thermal Energies=             -2348.056978
 Sum of electronic and thermal Enthalpies=           -2348.056034
 Sum of electronic and thermal Free Energies=        -2348.117615
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  211.322             69.676            129.608
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             43.223
 Rotational               0.889              2.981             32.826
 Vibrational            209.544             63.714             53.560
 Vibration     1          0.595              1.978              4.859
 Vibration     2          0.596              1.975              4.600
 Vibration     3          0.598              1.968              4.143
 Vibration     4          0.603              1.951              3.499
 Vibration     5          0.610              1.928              3.022
 Vibration     6          0.619              1.901              2.653
 Vibration     7          0.619              1.899              2.629
 Vibration     8          0.624              1.884              2.476
 Vibration     9          0.644              1.820              2.010
 Vibration    10          0.665              1.755              1.700
 Vibration    11          0.667              1.749              1.672
 Vibration    12          0.677              1.720              1.566
 Vibration    13          0.679              1.715              1.549
 Vibration    14          0.714              1.611              1.250
 Vibration    15          0.720              1.595              1.210
 Vibration    16          0.736              1.549              1.111
 Vibration    17          0.756              1.497              1.010
 Vibration    18          0.766              1.470              0.962
 Vibration    19          0.769              1.462              0.949
 Vibration    20          0.789              1.411              0.868
 Vibration    21          0.804              1.372              0.812
 Vibration    22          0.828              1.315              0.736
 Vibration    23          0.846              1.273              0.684
 Vibration    24          0.930              1.088              0.497
 Vibration    25          0.968              1.014              0.435
 Vibration    26          0.971              1.006              0.429
 Vibration    27          0.975              0.999              0.424
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.979586-127       -127.008958       -292.448932
 Total V=0       0.126467D+21         20.101978         46.286514
 Vib (Bot)       0.128281-141       -141.891838       -326.718032
 Vib (Bot)    1  0.422269D+01          0.625589          1.440473
 Vib (Bot)    2  0.370231D+01          0.568473          1.308958
 Vib (Bot)    3  0.293002D+01          0.466870          1.075008
 Vib (Bot)    4  0.210073D+01          0.322371          0.742287
 Vib (Bot)    5  0.163306D+01          0.213002          0.490454
 Vib (Bot)    6  0.133783D+01          0.126400          0.291046
 Vib (Bot)    7  0.132012D+01          0.120613          0.277723
 Vib (Bot)    8  0.121274D+01          0.083767          0.192881
 Vib (Bot)    9  0.926804D+00         -0.033012         -0.076014
 Vib (Bot)   10  0.765666D+00         -0.115961         -0.267009
 Vib (Bot)   11  0.752174D+00         -0.123682         -0.284788
 Vib (Bot)   12  0.701568D+00         -0.153931         -0.354438
 Vib (Bot)   13  0.693635D+00         -0.158869         -0.365810
 Vib (Bot)   14  0.561797D+00         -0.250421         -0.576615
 Vib (Bot)   15  0.545232D+00         -0.263418         -0.606543
 Vib (Bot)   16  0.504553D+00         -0.297093         -0.684082
 Vib (Bot)   17  0.464179D+00         -0.333314         -0.767485
 Vib (Bot)   18  0.445332D+00         -0.351316         -0.808935
 Vib (Bot)   19  0.440258D+00         -0.356293         -0.820394
 Vib (Bot)   20  0.408966D+00         -0.388313         -0.894123
 Vib (Bot)   21  0.387216D+00         -0.412046         -0.948772
 Vib (Bot)   22  0.358293D+00         -0.445762         -1.026404
 Vib (Bot)   23  0.338515D+00         -0.470423         -1.083188
 Vib (Bot)   24  0.267144D+00         -0.573255         -1.319968
 Vib (Bot)   25  0.243156D+00         -0.614115         -1.414051
 Vib (Bot)   26  0.240946D+00         -0.618079         -1.423180
 Vib (Bot)   27  0.238757D+00         -0.622044         -1.432310
 Vib (V=0)       0.165614D+06          5.219097         12.017414
 Vib (V=0)    1  0.475219D+01          0.676894          1.558606
 Vib (V=0)    2  0.423592D+01          0.626948          1.443601
 Vib (V=0)    3  0.347237D+01          0.540626          1.244838
 Vib (V=0)    4  0.265942D+01          0.424786          0.978107
 Vib (V=0)    5  0.220789D+01          0.343977          0.792036
 Vib (V=0)    6  0.192821D+01          0.285154          0.656591
 Vib (V=0)    7  0.191164D+01          0.281405          0.647959
 Vib (V=0)    8  0.181177D+01          0.258102          0.594303
 Vib (V=0)    9  0.155307D+01          0.191192          0.440236
 Vib (V=0)   10  0.141446D+01          0.150592          0.346751
 Vib (V=0)   11  0.140320D+01          0.147119          0.338753
 Vib (V=0)   12  0.136151D+01          0.134020          0.308593
 Vib (V=0)   13  0.135506D+01          0.131959          0.303846
 Vib (V=0)   14  0.125207D+01          0.097630          0.224802
 Vib (V=0)   15  0.123978D+01          0.093346          0.214936
 Vib (V=0)   16  0.121033D+01          0.082905          0.190896
 Vib (V=0)   17  0.118225D+01          0.072709          0.167418
 Vib (V=0)   18  0.116957D+01          0.068025          0.156634
 Vib (V=0)   19  0.116620D+01          0.066774          0.153754
 Vib (V=0)   20  0.114595D+01          0.059166          0.136235
 Vib (V=0)   21  0.113241D+01          0.054002          0.124344
 Vib (V=0)   22  0.111512D+01          0.047322          0.108963
 Vib (V=0)   23  0.110381D+01          0.042896          0.098772
 Vib (V=0)   24  0.106689D+01          0.028120          0.064749
 Vib (V=0)   25  0.105599D+01          0.023660          0.054479
 Vib (V=0)   26  0.105503D+01          0.023264          0.053567
 Vib (V=0)   27  0.105408D+01          0.022874          0.052668
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.229324D+09          8.360449         19.250646
 Rotational      0.332990D+07          6.522432         15.018454
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       28           0.000000000    0.000000000   -0.000036981
      2        7           0.000016409   -0.000025090    0.000012903
      3        7          -0.000008500   -0.000029420   -0.000010402
      4        7           0.000008500    0.000029420   -0.000010402
      5        7          -0.000016409    0.000025090    0.000012903
      6        6          -0.000012150    0.000002209    0.000004455
      7        1           0.000004897    0.000002317   -0.000007424
      8        6           0.000009887    0.000010029   -0.000012470
      9        1           0.000000486   -0.000001750   -0.000002677
     10        6          -0.000009307    0.000005928    0.000014783
     11        1           0.000000291   -0.000001907    0.000000838
     12        6           0.000001385   -0.000013547    0.000004025
     13        6           0.000010962    0.000024565    0.000010930
     14        1          -0.000000808   -0.000001909    0.000000997
     15        6          -0.000011474    0.000013314    0.000011659
     16        1           0.000011100   -0.000002914   -0.000000668
     17        6           0.000011525    0.000001691   -0.000002402
     18        1          -0.000002776   -0.000001846   -0.000000517
     19        1          -0.000003618    0.000002985   -0.000000029
     20        6          -0.000008927    0.000004225   -0.000005005
     21        1           0.000004332    0.000001488   -0.000000542
     22        1           0.000004963   -0.000002309    0.000000038
     23        6           0.000008927   -0.000004225   -0.000005005
     24        1          -0.000004963    0.000002309    0.000000038
     25        1          -0.000004332   -0.000001488   -0.000000542
     26        6          -0.000011525   -0.000001691   -0.000002402
     27        1           0.000003618   -0.000002985   -0.000000029
     28        1           0.000002776    0.000001846   -0.000000517
     29        6           0.000011474   -0.000013314    0.000011659
     30        1          -0.000011100    0.000002914   -0.000000668
     31        6          -0.000010962   -0.000024565    0.000010930
     32        1           0.000000808    0.000001909    0.000000997
     33        6          -0.000001385    0.000013547    0.000004025
     34        6           0.000009307   -0.000005928    0.000014783
     35        1          -0.000000291    0.000001907    0.000000838
     36        6          -0.000009887   -0.000010029   -0.000012470
     37        1          -0.000000486    0.000001750   -0.000002677
     38        6           0.000012150   -0.000002209    0.000004455
     39        1          -0.000004897   -0.000002317   -0.000007424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036981 RMS     0.000009903
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.151464D+03 -0.123055D+02  0.000000D+00
      2  -0.123055D+02  0.377651D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.398724D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.515403D+02 -0.565564D+03  0.000000D+00
      2   0.401359D+02 -0.177318D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.738395D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.238054D+03
      2   0.000000D+00  0.000000D+00  0.263136D+03
      3   0.000000D+00  0.000000D+00 -0.250816D+02
      4   0.000000D+00  0.000000D+00 -0.710630D+02
      5  -0.668959D+02 -0.573877D+02  0.000000D+00
      6  -0.972494D+02  0.743132D+03  0.000000D+00
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.241224D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00 -0.353871D-05  0.823797D+01  0.000000D+00  0.184916D-04
      3  -0.241224D+01  0.823797D+01  0.000000D+00  0.670034D+00 -0.547855D+01
                 6             7             8             9            10 
      1   0.670034D+00  0.331768D+00  0.109595D+02  0.000000D+00 -0.149788D+00
      2  -0.547855D+01  0.109595D+02  0.615923D+03  0.000000D+00 -0.115609D+02
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.432398D+01  0.617168D+00
                11            12            13            14            15 
      1  -0.115609D+02  0.617168D+00  0.839510D+00  0.632176D+01  0.125673D+01
      2  -0.117504D+02 -0.241762D+01  0.632176D+01  0.555676D+03 -0.442917D+01
      3  -0.241762D+01 -0.135444D+02  0.125673D+01 -0.442917D+01 -0.163065D+02
                16            17            18            19            20 
      1  -0.616530D+00  0.806219D+01 -0.151160D+01  0.103227D+01  0.117054D+02
      2   0.806219D+01  0.311228D+03 -0.791451D+01  0.117054D+02  0.164807D+02
      3  -0.151160D+01 -0.791451D+01  0.293372D+02 -0.214170D+01  0.326672D+01
                21            22            23            24            25 
      1  -0.214170D+01 -0.130527D+01  0.174511D+02  0.682585D+01 -0.102355D+01
      2   0.326672D+01  0.174511D+02  0.461117D+03 -0.760250D+02 -0.528558D+01
      3   0.182021D+02  0.682585D+01 -0.760250D+02 -0.684807D+02  0.397084D+01
                26            27            28            29            30 
      1  -0.528558D+01  0.397084D+01 -0.103227D+01 -0.117054D+02 -0.214170D+01
      2  -0.748099D+03 -0.156218D+01 -0.117054D+02 -0.164807D+02  0.326672D+01
      3  -0.156218D+01 -0.321083D+02 -0.214170D+01  0.326672D+01 -0.182021D+02
                31            32            33            34            35 
      1   0.130527D+01 -0.174511D+02  0.682585D+01 -0.102355D+01 -0.528558D+01
      2  -0.174511D+02 -0.461117D+03 -0.760250D+02 -0.528558D+01 -0.748099D+03
      3   0.682585D+01 -0.760250D+02  0.684807D+02 -0.397084D+01  0.156218D+01
                36            37            38            39            40 
      1  -0.397084D+01  0.149788D+00  0.115609D+02  0.617167D+00 -0.839510D+00
      2   0.156218D+01  0.115609D+02  0.117504D+02 -0.241762D+01 -0.632176D+01
      3  -0.321083D+02  0.617167D+00 -0.241762D+01  0.135444D+02  0.125673D+01
                41            42            43            44            45 
      1  -0.632176D+01  0.125673D+01 -0.616530D+00  0.806219D+01  0.151160D+01
      2  -0.555676D+03 -0.442917D+01  0.806219D+01  0.311228D+03  0.791451D+01
      3  -0.442917D+01  0.163065D+02  0.151160D+01  0.791451D+01  0.293372D+02
                46            47            48            49            50 
      1  -0.114934D+01  0.496644D+01  0.819228D+01 -0.428732D+01 -0.932382D+00
      2   0.496644D+01 -0.358375D+02  0.450365D-01 -0.932382D+00  0.176005D+03
      3   0.819228D+01  0.450365D-01  0.560609D+01  0.283360D+01 -0.724505D+01
                51            52            53            54            55 
      1   0.283360D+01  0.111457D+01 -0.408414D+01  0.139100D+01  0.200905D+00
      2  -0.724505D+01 -0.408414D+01  0.476658D+02  0.600730D+01 -0.216873D+01
      3  -0.373589D+02  0.139100D+01  0.600730D+01 -0.596276D+01 -0.996010D+00
                56            57            58            59            60 
      1  -0.216873D+01 -0.996010D+00 -0.344704D-02 -0.304902D+00  0.241940D+00
      2   0.752128D+01  0.209246D+00 -0.304902D+00 -0.391197D+01  0.121357D+01
      3   0.209246D+00 -0.186975D+01  0.241940D+00  0.121357D+01 -0.231008D+01
                61            62            63            64            65 
      1   0.572936D+00 -0.586437D-01 -0.558284D+00 -0.171941D+01  0.661212D+01
      2  -0.586437D-01  0.865816D+01 -0.401944D+00  0.661212D+01 -0.122659D+02
      3  -0.558284D+00 -0.401944D+00  0.751159D+01  0.700232D+01 -0.257627D-01
                66            67            68            69            70 
      1   0.700232D+01  0.208570D+01  0.137702D+01 -0.281017D+01  0.447523D+01
      2  -0.257627D-01  0.137702D+01 -0.395536D+02  0.187847D+02 -0.298681D+00
      3   0.117097D+01 -0.281017D+01  0.187847D+02  0.370209D+02  0.172932D+01
                71            72            73            74            75 
      1  -0.298681D+00  0.172932D+01  0.106331D+00 -0.433807D+00 -0.869765D+00
      2   0.931072D+02 -0.342132D+01 -0.433807D+00  0.201563D+01 -0.829554D+00
      3  -0.342132D+01 -0.102923D+02 -0.869765D+00 -0.829554D+00 -0.131686D+01
                76            77            78            79            80 
      1   0.269329D+00 -0.318774D+00 -0.492558D+00  0.507139D+00 -0.722642D+00
      2  -0.318774D+00  0.183087D+02  0.474593D+01 -0.722642D+00  0.103198D+02
      3  -0.492558D+00  0.474593D+01  0.486686D+01 -0.114014D+01  0.790531D+01
                81            82            83            84            85 
      1  -0.114014D+01 -0.111688D+01  0.926540D+01  0.230935D+01  0.429181D+01
      2   0.790531D+01  0.926540D+01  0.678943D+01 -0.169745D+01 -0.176116D+01
      3   0.120866D+02  0.230935D+01 -0.169745D+01 -0.255453D+01 -0.187752D+01
                86            87            88            89            90 
      1  -0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00 -0.271267D+01
      2   0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02  0.264216D+02
      3   0.226594D+02  0.218171D+02 -0.271267D+01  0.264216D+02  0.197525D+02
                91            92            93            94            95 
      1   0.124846D+00 -0.495531D+00 -0.374677D+00  0.503604D+00 -0.643326D+00
      2  -0.495531D+00 -0.545703D+01 -0.173998D+00 -0.643326D+00  0.238055D+02
      3  -0.374677D+00 -0.173998D+00  0.783489D+00  0.884434D-01 -0.244457D+00
                96            97            98            99           100 
      1   0.884434D-01 -0.664836D-01  0.782368D-01 -0.153561D+00  0.590544D+00
      2  -0.244457D+00  0.782368D-01 -0.332829D+01  0.164054D+01  0.155910D+01
      3  -0.119898D+01 -0.153561D+00  0.164054D+01  0.827627D+00 -0.228588D+01
               101           102           103           104           105 
      1   0.155910D+01 -0.228588D+01 -0.221252D+01  0.253272D+01  0.119027D+01
      2  -0.126417D+02  0.107621D+01  0.253272D+01 -0.471074D+02 -0.249523D+02
      3   0.107621D+01  0.676105D+01  0.119027D+01 -0.249523D+02  0.696037D+00
               106           107           108           109           110 
      1   0.333931D-01  0.430509D+01  0.929153D+00  0.533804D+00  0.193757D+01
      2   0.430509D+01  0.911715D+02 -0.240612D+02  0.193757D+01  0.205529D+02
      3   0.929153D+00 -0.240612D+02 -0.145594D+02 -0.384727D+01  0.160649D+01
               111           112           113           114           115 
      1  -0.384727D+01  0.116018D+01 -0.102922D+02 -0.516897D+01 -0.231038D+01
      2   0.160649D+01 -0.102922D+02  0.498026D+02  0.755298D+02 -0.186706D+01
      3   0.225985D+00 -0.516897D+01  0.755298D+02  0.708352D+02  0.119768D+01
               116           117           118           119           120 
      1  -0.186706D+01  0.119768D+01  0.788425D-01 -0.190201D+01 -0.110192D-02
      2  -0.105984D+03  0.548149D+01 -0.190201D+01  0.183223D+02 -0.695118D+00
      3   0.548149D+01 -0.428441D+01 -0.110192D-02 -0.695118D+00 -0.610128D+01
               121           122           123           124           125 
      1   0.477718D+00  0.118242D+01 -0.474715D-01 -0.195214D+00 -0.795789D+00
      2   0.118242D+01  0.554475D+02 -0.673536D+01 -0.795789D+00  0.271759D+01
      3  -0.474715D-01 -0.673536D+01  0.383102D+01 -0.121756D+00  0.805497D+01
               126           127           128           129           130 
      1  -0.121756D+00 -0.876218D+01  0.337358D+01  0.563860D+01  0.230459D+01
      2   0.805497D+01  0.337358D+01 -0.253579D+02 -0.138088D+02  0.619687D+00
      3  -0.163373D+01  0.563860D+01 -0.138088D+02 -0.169522D+02 -0.253147D+01
               131           132           133           134           135 
      1   0.619687D+00 -0.253147D+01  0.166305D+01 -0.438657D+01 -0.458803D+01
      2   0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02  0.100192D+02
      3   0.709305D+01  0.569196D+01 -0.458803D+01  0.100192D+02  0.275038D+02
               136           137           138           139           140 
      1   0.802994D+01 -0.278893D+01 -0.679470D+01 -0.738248D+00  0.122745D+01
      2  -0.278893D+01  0.100861D+02  0.745100D+01  0.122745D+01 -0.564893D+01
      3  -0.679470D+01  0.745100D+01  0.148292D+02  0.333270D+00 -0.690648D+00
               141           142           143           144           145 
      1   0.333270D+00 -0.305325D+00  0.912386D+00  0.163256D+01  0.621579D+01
      2  -0.690648D+00  0.912386D+00 -0.173233D+02 -0.230628D+01 -0.207631D+01
      3   0.192144D+01  0.163256D+01 -0.230628D+01 -0.648609D+01 -0.148302D-01
               146           147           148           149           150 
      1  -0.207631D+01 -0.148302D-01 -0.121193D+01 -0.311233D+01 -0.322792D-01
      2   0.136424D+02  0.273806D+01 -0.311233D+01 -0.257217D+02 -0.711342D+00
      3   0.273806D+01 -0.340130D+01 -0.322792D-01 -0.711342D+00  0.893612D+01
               151           152           153           154           155 
      1  -0.256817D+00  0.104542D+00 -0.933560D+00  0.614139D+00  0.175639D+01
      2   0.104542D+00 -0.176084D+02  0.321230D+01  0.175639D+01  0.213339D+01
      3  -0.933560D+00  0.321230D+01 -0.823220D+01 -0.583309D+00 -0.117925D+01
               156           157           158           159           160 
      1  -0.583309D+00  0.116530D+01  0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01  0.176480D+01  0.938141D+01 -0.275945D+01 -0.206496D+00
      3   0.232971D+01 -0.347172D+00 -0.275945D+01  0.209506D+01  0.744201D+00
               161           162           163           164           165 
      1  -0.206496D+00  0.744201D+00 -0.654690D+01  0.173411D+01 -0.150533D+01
      2   0.189443D+01  0.144545D+01  0.173411D+01 -0.222288D+01  0.649999D+00
      3   0.144545D+01  0.559631D-01 -0.150533D+01  0.649999D+00 -0.334891D+01
               166           167           168           169           170 
      1   0.786346D+00 -0.897438D+00  0.418208D+00 -0.501052D-01 -0.449080D-01
      2  -0.897438D+00  0.113647D+01 -0.519587D+00 -0.449080D-01  0.118520D+01
      3   0.418208D+00 -0.519587D+00 -0.100271D+01 -0.100022D+01  0.268903D+00
               171           172           173           174           175 
      1  -0.100022D+01 -0.713496D+01 -0.744664D+00  0.195607D+01  0.149113D+00
      2   0.268903D+00 -0.744664D+00 -0.691706D+01 -0.128247D+01  0.178128D+01
      3   0.277350D+00  0.195607D+01 -0.128247D+01  0.528998D+01 -0.600184D+00
               176           177           178           179           180 
      1   0.178128D+01 -0.600184D+00  0.603034D+00 -0.448334D+00  0.247700D+01
      2   0.984042D+01  0.162289D+01 -0.448334D+00 -0.307180D+01 -0.634857D+01
      3   0.162289D+01 -0.937334D+01  0.247700D+01 -0.634857D+01  0.305420D+01
               181           182           183           184           185 
      1   0.789048D+01  0.102800D+01 -0.309226D+01 -0.130890D+00  0.759502D+00
      2   0.102800D+01  0.225052D+01 -0.277640D+00  0.759502D+00  0.211745D+00
      3  -0.309226D+01 -0.277640D+00  0.334482D+01 -0.395079D-01 -0.719368D+00
               186           187           188           189           190 
      1  -0.395079D-01 -0.723146D+00 -0.958106D-01  0.122898D+01 -0.229032D+00
      2  -0.719368D+00 -0.958106D-01  0.415538D+00  0.925096D+00  0.900742D+00
      3   0.766287D+00  0.122898D+01  0.925096D+00 -0.109272D+01 -0.200284D+01
               191           192           193           194           195 
      1   0.900742D+00 -0.200284D+01  0.547717D+00 -0.711286D+00  0.423970D+00
      2  -0.210525D+00  0.122594D+01 -0.711286D+00  0.207751D+01 -0.387828D+01
      3   0.122594D+01 -0.443159D+01  0.423970D+00 -0.387828D+01  0.661964D+01
               196           197           198           199           200 
      1  -0.886668D+00  0.202274D+00 -0.137209D+01  0.713496D+01  0.744664D+00
      2   0.202274D+00 -0.773895D+01  0.458779D+01  0.744664D+00  0.691706D+01
      3  -0.137209D+01  0.458779D+01 -0.135930D+02  0.195607D+01 -0.128247D+01
               201           202           203           204           205 
      1   0.195607D+01 -0.149113D+00 -0.178128D+01 -0.600184D+00  0.603034D+00
      2  -0.128247D+01 -0.178128D+01 -0.984042D+01  0.162289D+01 -0.448334D+00
      3  -0.528998D+01 -0.600184D+00  0.162289D+01  0.937334D+01 -0.247700D+01
               206           207           208           209           210 
      1  -0.448334D+00 -0.247700D+01  0.229032D+00 -0.900742D+00 -0.200284D+01
      2  -0.307180D+01  0.634857D+01 -0.900742D+00  0.210525D+00  0.122594D+01
      3   0.634857D+01  0.305420D+01 -0.200284D+01  0.122594D+01  0.443159D+01
               211           212           213           214           215 
      1  -0.547717D+00  0.711286D+00  0.423970D+00 -0.886668D+00  0.202274D+00
      2   0.711286D+00 -0.207751D+01 -0.387828D+01  0.202274D+00 -0.773895D+01
      3   0.423970D+00 -0.387828D+01 -0.661964D+01  0.137209D+01 -0.458779D+01
               216           217           218           219           220 
      1   0.137209D+01 -0.789048D+01 -0.102800D+01 -0.309226D+01  0.130890D+00
      2  -0.458779D+01 -0.102800D+01 -0.225052D+01 -0.277640D+00 -0.759502D+00
      3  -0.135930D+02 -0.309226D+01 -0.277640D+00 -0.334482D+01 -0.395079D-01
               221           222           223           224           225 
      1  -0.759502D+00 -0.395079D-01 -0.723146D+00 -0.958106D-01 -0.122898D+01
      2  -0.211745D+00 -0.719368D+00 -0.958106D-01  0.415539D+00 -0.925096D+00
      3  -0.719368D+00 -0.766287D+00 -0.122898D+01 -0.925096D+00 -0.109272D+01
               226           227           228           229           230 
      1  -0.621579D+01  0.207631D+01 -0.148300D-01  0.121193D+01  0.311233D+01
      2   0.207631D+01 -0.136424D+02  0.273806D+01  0.311233D+01  0.257217D+02
      3  -0.148300D-01  0.273806D+01  0.340130D+01 -0.322791D-01 -0.711341D+00
               231           232           233           234           235 
      1  -0.322791D-01 -0.256817D+00  0.104542D+00  0.933561D+00  0.654690D+01
      2  -0.711341D+00  0.104542D+00 -0.176084D+02 -0.321230D+01 -0.173411D+01
      3  -0.893612D+01  0.933561D+00 -0.321230D+01 -0.823220D+01 -0.150533D+01
               236           237           238           239           240 
      1  -0.173411D+01 -0.150533D+01 -0.786346D+00  0.897438D+00  0.418208D+00
      2   0.222288D+01  0.649999D+00  0.897438D+00 -0.113647D+01 -0.519587D+00
      3   0.649999D+00  0.334891D+01  0.418208D+00 -0.519587D+00  0.100271D+01
               241           242           243           244           245 
      1  -0.501052D-01 -0.449081D-01  0.100022D+01 -0.614139D+00 -0.175639D+01
      2  -0.449081D-01  0.118520D+01 -0.268903D+00 -0.175639D+01 -0.213339D+01
      3   0.100022D+01 -0.268903D+00  0.277350D+00 -0.583309D+00 -0.117925D+01
               246           247           248           249           250 
      1  -0.583309D+00 -0.116530D+01 -0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01 -0.176480D+01 -0.938141D+01 -0.275945D+01 -0.206496D+00
      3  -0.232971D+01 -0.347172D+00 -0.275945D+01 -0.209506D+01 -0.744201D+00
               251           252           253           254           255 
      1  -0.206496D+00 -0.744201D+00  0.876218D+01 -0.337358D+01  0.563860D+01
      2   0.189443D+01 -0.144545D+01 -0.337358D+01  0.253579D+02 -0.138088D+02
      3  -0.144545D+01  0.559630D-01  0.563860D+01 -0.138088D+02  0.169522D+02
               256           257           258           259           260 
      1  -0.230459D+01 -0.619687D+00 -0.253148D+01  0.166305D+01 -0.438657D+01
      2  -0.619687D+00 -0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02
      3  -0.253148D+01  0.709305D+01 -0.569196D+01  0.458803D+01 -0.100192D+02
               261           262           263           264           265 
      1   0.458803D+01 -0.802994D+01  0.278893D+01 -0.679470D+01  0.738248D+00
      2  -0.100192D+02  0.278893D+01 -0.100861D+02  0.745100D+01 -0.122745D+01
      3   0.275038D+02 -0.679470D+01  0.745100D+01 -0.148292D+02  0.333270D+00
               266           267           268           269           270 
      1  -0.122745D+01  0.333270D+00 -0.305325D+00  0.912386D+00 -0.163256D+01
      2   0.564893D+01 -0.690648D+00  0.912386D+00 -0.173233D+02  0.230628D+01
      3  -0.690648D+00 -0.192144D+01 -0.163256D+01  0.230628D+01 -0.648609D+01
               271           272           273           274           275 
      1  -0.533804D+00 -0.193757D+01 -0.384727D+01 -0.116018D+01  0.102922D+02
      2  -0.193757D+01 -0.205529D+02  0.160649D+01  0.102922D+02 -0.498026D+02
      3  -0.384727D+01  0.160649D+01 -0.225986D+00 -0.516897D+01  0.755298D+02
               276           277           278           279           280 
      1  -0.516897D+01 -0.231038D+01 -0.186706D+01 -0.119768D+01 -0.788425D-01
      2   0.755298D+02 -0.186706D+01 -0.105984D+03 -0.548149D+01  0.190201D+01
      3  -0.708352D+02 -0.119768D+01 -0.548149D+01 -0.428441D+01 -0.110196D-02
               281           282           283           284           285 
      1   0.190201D+01 -0.110196D-02 -0.477718D+00 -0.118242D+01 -0.474715D-01
      2  -0.183223D+02 -0.695118D+00 -0.118242D+01 -0.554475D+02 -0.673536D+01
      3  -0.695118D+00  0.610128D+01 -0.474715D-01 -0.673536D+01 -0.383102D+01
               286           287           288           289           290 
      1  -0.195214D+00 -0.795789D+00  0.121756D+00 -0.590545D+00 -0.155910D+01
      2  -0.795789D+00  0.271759D+01 -0.805497D+01 -0.155910D+01  0.126417D+02
      3   0.121756D+00 -0.805497D+01 -0.163373D+01 -0.228588D+01  0.107621D+01
               291           292           293           294           295 
      1  -0.228588D+01  0.221252D+01 -0.253272D+01  0.119027D+01  0.333929D-01
      2   0.107621D+01 -0.253272D+01  0.471074D+02 -0.249523D+02  0.430509D+01
      3  -0.676105D+01  0.119027D+01 -0.249523D+02 -0.696037D+00 -0.929153D+00
               296           297           298           299           300 
      1   0.430509D+01 -0.929153D+00  0.111688D+01 -0.926540D+01  0.230935D+01
      2   0.911715D+02  0.240612D+02 -0.926540D+01 -0.678943D+01 -0.169745D+01
      3   0.240612D+02 -0.145594D+02  0.230935D+01 -0.169745D+01  0.255453D+01
               301           302           303           304           305 
      1  -0.429181D+01  0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00
      2   0.176116D+01 -0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02
      3  -0.187752D+01  0.226594D+02 -0.218171D+02  0.271267D+01 -0.264216D+02
               306           307           308           309           310 
      1   0.271267D+01 -0.124846D+00  0.495532D+00 -0.374677D+00 -0.503604D+00
      2  -0.264216D+02  0.495532D+00  0.545703D+01 -0.173998D+00  0.643326D+00
      3   0.197525D+02 -0.374677D+00 -0.173998D+00 -0.783489D+00  0.884434D-01
               311           312           313           314           315 
      1   0.643326D+00  0.884434D-01 -0.664836D-01  0.782368D-01  0.153561D+00
      2  -0.238055D+02 -0.244457D+00  0.782368D-01 -0.332829D+01 -0.164054D+01
      3  -0.244457D+00  0.119898D+01  0.153561D+00 -0.164054D+01  0.827627D+00
               316           317           318           319           320 
      1   0.171941D+01 -0.661212D+01  0.700232D+01 -0.208570D+01 -0.137702D+01
      2  -0.661212D+01  0.122659D+02 -0.257629D-01 -0.137702D+01  0.395536D+02
      3   0.700232D+01 -0.257629D-01 -0.117097D+01 -0.281017D+01  0.187847D+02
               321           322           323           324           325 
      1  -0.281017D+01  0.447523D+01 -0.298681D+00 -0.172932D+01 -0.106331D+00
      2   0.187847D+02 -0.298681D+00  0.931072D+02  0.342132D+01  0.433807D+00
      3  -0.370209D+02 -0.172932D+01  0.342132D+01 -0.102923D+02 -0.869765D+00
               326           327           328           329           330 
      1   0.433807D+00 -0.869765D+00 -0.269329D+00  0.318774D+00 -0.492558D+00
      2  -0.201563D+01 -0.829554D+00  0.318774D+00 -0.183087D+02  0.474593D+01
      3  -0.829554D+00  0.131686D+01 -0.492558D+00  0.474593D+01 -0.486686D+01
               331           332           333           334           335 
      1   0.507139D+00 -0.722642D+00  0.114014D+01  0.114934D+01 -0.496644D+01
      2  -0.722642D+00  0.103198D+02 -0.790531D+01 -0.496644D+01  0.358375D+02
      3   0.114014D+01 -0.790531D+01  0.120866D+02  0.819228D+01  0.450362D-01
               336           337           338           339           340 
      1   0.819228D+01  0.428732D+01  0.932382D+00  0.283360D+01  0.111457D+01
      2   0.450362D-01  0.932382D+00 -0.176005D+03 -0.724505D+01 -0.408414D+01
      3  -0.560609D+01  0.283360D+01 -0.724505D+01  0.373589D+02 -0.139100D+01
               341           342           343           344           345 
      1  -0.408414D+01 -0.139100D+01 -0.200905D+00  0.216873D+01 -0.996010D+00
      2   0.476658D+02 -0.600730D+01  0.216873D+01 -0.752128D+01  0.209246D+00
      3  -0.600730D+01 -0.596276D+01 -0.996010D+00  0.209246D+00  0.186975D+01
               346           347           348           349           350 
      1   0.344705D-02  0.304902D+00  0.241940D+00  0.572936D+00 -0.586437D-01
      2   0.304902D+00  0.391197D+01  0.121357D+01 -0.586437D-01  0.865816D+01
      3   0.241940D+00  0.121357D+01  0.231008D+01  0.558284D+00  0.401944D+00
               351 
      1   0.558284D+00
      2   0.401944D+00
      3   0.751159D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.384568D-04 -0.798155D-03 -0.297776D+02  0.196206D-03  0.394720D-03
      2   0.119140D-04  0.761287D-05 -0.134387D+03  0.228811D-04 -0.221996D-03
      3   0.321512D+01 -0.102434D+04 -0.106142D-04 -0.206023D+02 -0.105581D+03
                 6             7             8             9            10 
      1  -0.387185D+01 -0.147952D+03 -0.936590D+04 -0.150056D-02  0.121792D+03
      2  -0.641440D+02 -0.228685D+02 -0.501221D+04 -0.233274D-03  0.687346D+02
      3  -0.786561D-05  0.135229D-04  0.575396D-03 -0.135387D+04 -0.440477D+01
                11            12            13            14            15 
      1   0.527382D+03  0.704306D+02 -0.873546D+02 -0.760913D+04  0.317726D+03
      2   0.584231D+01 -0.145515D+02 -0.346269D+01 -0.393411D+04  0.117436D+03
      3   0.396060D+03  0.823334D+03 -0.101563D+02  0.465288D+03 -0.860351D+03
                16            17            18            19            20 
      1  -0.565704D+02 -0.542607D+04 -0.193383D+03 -0.172238D+03 -0.742944D+03
      2  -0.222415D+02 -0.231283D+04  0.871157D+02 -0.985056D+02  0.172991D+02
      3  -0.261672D+01  0.500542D+03 -0.113951D+04  0.235110D+02 -0.448909D+03
                21            22            23            24            25 
      1  -0.426734D+02 -0.182272D+03 -0.744258D+04  0.704046D+03  0.899261D+02
      2   0.561450D+02 -0.387546D+02 -0.420860D+04 -0.365020D+02 -0.576680D+01
      3  -0.134541D+04  0.314918D+02 -0.110731D+04 -0.116570D+04  0.431574D+01
                26            27            28            29            30 
      1   0.107313D+05  0.268134D+02  0.172237D+03  0.742944D+03 -0.426733D+02
      2   0.545019D+04 -0.297076D+02  0.985057D+02 -0.172991D+02  0.561450D+02
      3  -0.173696D+03  0.144594D+04  0.235110D+02 -0.448909D+03  0.134541D+04
                31            32            33            34            35 
      1   0.182272D+03  0.744258D+04  0.704046D+03  0.899261D+02  0.107313D+05
      2   0.387546D+02  0.420860D+04 -0.365019D+02 -0.576681D+01  0.545019D+04
      3   0.314919D+02 -0.110731D+04  0.116570D+04 -0.431573D+01  0.173696D+03
                36            37            38            39            40 
      1  -0.268134D+02 -0.121792D+03 -0.527383D+03  0.704307D+02  0.873546D+02
      2   0.297076D+02 -0.687346D+02 -0.584226D+01 -0.145515D+02  0.346268D+01
      3   0.144594D+04 -0.440478D+01  0.396060D+03 -0.823334D+03 -0.101563D+02
                41            42            43            44            45 
      1   0.760913D+04  0.317726D+03 -0.565704D+02 -0.542607D+04  0.193382D+03
      2   0.393411D+04  0.117436D+03 -0.222415D+02 -0.231283D+04 -0.871158D+02
      3   0.465288D+03  0.860351D+03  0.261671D+01 -0.500542D+03 -0.113951D+04
                46            47            48            49            50 
      1  -0.829288D+02  0.319100D+03 -0.496100D+02 -0.338633D+02 -0.170296D+04
      2  -0.258694D+02  0.354183D+03  0.159751D+02  0.316107D+02 -0.115067D+04
      3  -0.352816D+01 -0.490165D+02 -0.129152D+03  0.255679D+02 -0.546064D+03
                51            52            53            54            55 
      1   0.335813D+03  0.894589D+01  0.249835D+03  0.234123D+02  0.279964D+02
      2  -0.524699D+02  0.149581D+02 -0.110183D+03 -0.146701D+03  0.104041D+02
      3  -0.207863D+03  0.212224D+02 -0.758802D+03  0.214288D+03 -0.440982D+01
                56            57            58            59            60 
      1  -0.927506D+02  0.534512D+01  0.623850D+00  0.441518D+02  0.221516D+02
      2  -0.889055D+02 -0.151054D+01  0.219819D+01  0.252839D+02 -0.106503D+01
      3   0.592707D+01  0.859037D+02 -0.622463D+00 -0.163054D+02  0.187071D+02
                61            62            63            64            65 
      1   0.369475D+01 -0.896667D+02 -0.361725D+02 -0.442091D+02  0.148590D+03
      2  -0.352896D+01 -0.542151D+02 -0.293999D+01 -0.755898D+01  0.108589D+03
      3   0.513596D+01  0.256578D+01 -0.723073D+01  0.666178D+01 -0.291981D+02
                66            67            68            69            70 
      1  -0.629655D+01  0.140035D+02 -0.148097D+03 -0.278805D+03 -0.148110D+02
      2  -0.802899D+01 -0.173540D+02  0.200068D+03  0.928109D+02 -0.898269D+01
      3  -0.665220D+02 -0.419874D+02  0.798324D+03 -0.793851D+02  0.292725D+02
                71            72            73            74            75 
      1  -0.719125D+03  0.853846D+02  0.405517D+01 -0.244842D+02  0.926455D+01
      2  -0.598346D+03 -0.505039D+02  0.102753D+01 -0.287850D+02  0.293033D+01
      3  -0.403837D+03 -0.368632D+02 -0.837655D+00 -0.224824D+01  0.813142D+01
                76            77            78            79            80 
      1  -0.219599D+01 -0.196518D+03 -0.159329D+01  0.261730D+01 -0.744861D+02
      2  -0.228122D+01 -0.100366D+03  0.188514D+01 -0.366077D+01 -0.326324D+02
      3   0.229688D+01  0.368852D+01 -0.469781D+02  0.121736D+02 -0.109660D+02
                81            82            83            84            85 
      1  -0.323326D+02  0.752202D+01 -0.773154D+02  0.178114D+02  0.130846D+02
      2  -0.392615D+01 -0.267567D+01 -0.771249D+02  0.174948D+02 -0.657182D+01
      3  -0.116247D+02 -0.676591D+01  0.593026D+02  0.577860D+02  0.382337D+01
                86            87            88            89            90 
      1  -0.112730D+03 -0.163066D+03  0.144796D+02  0.752058D+02 -0.898061D+02
      2   0.413396D+02  0.190317D+02  0.884705D+01  0.294312D+03  0.103511D+03
      3   0.313275D+03 -0.463012D+02 -0.525860D+02  0.847624D+03  0.199884D+02
                91            92            93            94            95 
      1  -0.609413D+01  0.587942D+02 -0.654439D+00 -0.415501D+01 -0.701398D+02
      2  -0.313973D+01  0.579837D+02  0.119324D+01  0.334243D+00 -0.588537D+02
      3   0.419276D+01 -0.414789D+02 -0.571257D+02  0.688818D+01 -0.503946D+01
                96            97            98            99           100 
      1   0.137159D+02 -0.512409D-01 -0.158155D+02 -0.214643D+01 -0.232156D+01
      2   0.288300D+01 -0.162866D+01 -0.513064D+01  0.128700D+01 -0.161163D+02
      3  -0.223790D+02 -0.885509D+00  0.894309D+01 -0.733571D+01  0.133480D+02
               101           102           103           104           105 
      1   0.954612D+02 -0.308323D+01  0.518432D+01  0.335181D+03 -0.181509D+03
      2   0.168327D+03  0.882627D+02 -0.423950D+01  0.143744D+03 -0.867546D+02
      3   0.319325D+03 -0.232580D+03  0.287757D+02 -0.611673D+03 -0.878206D+02
               106           107           108           109           110 
      1  -0.271388D+02 -0.160895D+04  0.190603D+03  0.149971D+02 -0.230368D+03
      2  -0.108230D+02 -0.103915D+04 -0.275161D+02  0.324683D+01 -0.172114D+03
      3   0.103890D+02 -0.411631D+03 -0.994977D+02 -0.310097D+01 -0.669417D+02
               111           112           113           114           115 
      1  -0.187964D+02  0.927606D+02  0.206152D+03 -0.812817D+03  0.461357D+01
      2   0.203274D+02  0.276937D+02  0.412813D+03 -0.319348D+02  0.880426D+01
      3   0.907801D+02 -0.206836D+02  0.705512D+03  0.144140D+03 -0.367732D+02
               116           117           118           119           120 
      1   0.169988D+04  0.786037D+02  0.312132D+02 -0.141337D+03  0.133326D+02
      2   0.107991D+04  0.140389D+03  0.223952D+02 -0.207483D+03 -0.378135D+02
      3   0.726461D+03  0.152666D+03 -0.123886D+02  0.130124D+02  0.294441D+03
               121           122           123           124           125 
      1  -0.109579D+02 -0.675779D+03  0.816365D+01  0.665450D+01 -0.901122D+02
      2   0.330072D+01 -0.380753D+03  0.108181D+02  0.281019D+01 -0.423816D+02
      3   0.306613D+01 -0.118920D+01 -0.164110D+03 -0.599745D+01  0.434349D+00
               126           127           128           129           130 
      1  -0.396618D+02 -0.256208D+02  0.529921D+03  0.107952D+03 -0.128331D+02
      2  -0.167067D+02 -0.155752D+02  0.183907D+03  0.308778D+02  0.318336D+01
      3   0.188838D+02 -0.169345D+02  0.245877D+03  0.275571D+03  0.114123D+02
               131           132           133           134           135 
      1  -0.220054D+04 -0.625955D+02  0.402890D+02 -0.538360D+03 -0.127852D+03
      2  -0.115458D+04 -0.161951D+02  0.120439D+02 -0.365280D+03 -0.115943D+02
      3   0.140713D+02 -0.289233D+03  0.849293D+01  0.161095D+03  0.309302D+01
               136           137           138           139           140 
      1   0.279963D+02 -0.149570D+03 -0.754560D+02 -0.492528D+01  0.573274D+02
      2   0.178205D+02 -0.656270D+02 -0.561378D+01 -0.212923D+01  0.279770D+02
      3   0.408603D+01  0.350044D+02 -0.205898D+02 -0.238619D+00 -0.617245D+00
               141           142           143           144           145 
      1  -0.866333D+01 -0.861934D+01  0.189253D+03  0.389321D+02  0.780828D+01
      2   0.172103D+01 -0.458629D+01  0.793414D+02  0.880551D+01  0.227033D+02
      3  -0.456253D+02  0.258605D+01  0.509273D+02 -0.326009D+02  0.129159D+02
               146           147           148           149           150 
      1  -0.252435D+03 -0.194221D+02  0.227698D+02  0.402974D+03 -0.996614D+01
      2  -0.152069D+03  0.429676D+01 -0.320465D+01  0.181768D+03  0.122057D+02
      3  -0.117138D+02  0.846024D+01 -0.286015D+01  0.477525D+02  0.107489D+03
               151           152           153           154           155 
      1   0.302067D+01  0.278814D+03 -0.937289D+01 -0.621145D+01 -0.729398D+01
      2  -0.252617D+01  0.120465D+03 -0.812082D+01  0.168436D+01  0.618442D+01
      3   0.103873D+01  0.421019D+02  0.115334D+03  0.564470D+00  0.879006D+01
               156           157           158           159           160 
      1   0.169784D+01 -0.750503D+01 -0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777425D+00  0.451517D+01 -0.150780D+02  0.272753D+01 -0.729020D+00
      3  -0.541849D+01  0.481549D+01  0.495771D+01 -0.631548D+01 -0.240759D+00
               161           162           163           164           165 
      1  -0.336193D+02 -0.102658D+02 -0.343783D+01  0.210141D+02  0.599917D+01
      2  -0.152925D+02  0.557903D+00 -0.225680D+02  0.139607D+02 -0.127240D+01
      3  -0.531378D+01 -0.112153D+02 -0.128566D+02 -0.696023D+00  0.178143D+01
               166           167           168           169           170 
      1   0.238884D+01 -0.156524D+00  0.231255D+01  0.258973D+01 -0.205086D+02
      2   0.235596D+01  0.188856D+01  0.195840D+00 -0.508789D+00 -0.128256D+02
      3   0.248012D+01 -0.523689D+01 -0.816966D+00  0.230164D+00 -0.729344D+01
               171           172           173           174           175 
      1  -0.474619D+01  0.392901D+01  0.124989D+03  0.177373D+01 -0.109881D+02
      2  -0.402522D+01 -0.338018D+02  0.616043D+02  0.175584D+02  0.156776D+01
      3   0.696928D+01 -0.531798D+01 -0.376143D+01  0.322512D+02  0.155217D+01
               176           177           178           179           180 
      1  -0.147953D+03 -0.233845D+01  0.108819D+01  0.811577D+02  0.356995D+02
      2  -0.592517D+02 -0.110202D+02  0.277593D+01  0.310899D+02  0.104080D+02
      3  -0.179085D+02 -0.408261D+02  0.139719D+01  0.787378D+00  0.353050D+02
               181           182           183           184           185 
      1  -0.360003D+01 -0.219164D+02 -0.125538D+01 -0.356111D+01 -0.193695D+01
      2   0.369354D+02 -0.442684D+00 -0.949907D+01 -0.704228D+00  0.857925D+00
      3   0.718451D+01 -0.636705D+01 -0.889699D+01  0.548057D+00  0.387168D+01
               186           187           188           189           190 
      1   0.161872D+01 -0.407743D+00 -0.649643D+01 -0.517324D+01 -0.344089D+01
      2   0.467491D+00 -0.373358D+01 -0.323902D+01  0.761465D+01 -0.224603D+01
      3   0.112564D+01 -0.622211D+00  0.446244D+01 -0.295511D+01 -0.464654D+00
               191           192           193           194           195 
      1  -0.113902D+02 -0.147130D+01  0.375781D+01  0.182377D+01  0.126562D+02
      2  -0.231527D+01 -0.106814D+02  0.380627D+01  0.113282D+01  0.583078D+01
      3  -0.518554D+01 -0.122416D+02  0.199807D+01  0.431976D+01  0.959411D+01
               196           197           198           199           200 
      1   0.119868D+01  0.950967D+02 -0.123440D+02 -0.392900D+01 -0.124989D+03
      2  -0.795730D+01  0.453786D+02 -0.111838D+02  0.338018D+02 -0.616043D+02
      3  -0.213882D+01  0.687901D+01  0.133014D+02 -0.531798D+01 -0.376144D+01
               201           202           203           204           205 
      1   0.177372D+01  0.109881D+02  0.147953D+03 -0.233851D+01  0.108820D+01
      2   0.175583D+02 -0.156776D+01  0.592516D+02 -0.110202D+02  0.277593D+01
      3  -0.322512D+02  0.155217D+01 -0.179085D+02  0.408261D+02 -0.139719D+01
               206           207           208           209           210 
      1   0.811577D+02 -0.356995D+02  0.344089D+01  0.113902D+02 -0.147130D+01
      2   0.310899D+02 -0.104080D+02  0.224603D+01  0.231527D+01 -0.106814D+02
      3  -0.787387D+00  0.353050D+02 -0.464653D+00 -0.518554D+01  0.122416D+02
               211           212           213           214           215 
      1  -0.375781D+01 -0.182377D+01  0.126562D+02  0.119868D+01  0.950967D+02
      2  -0.380627D+01 -0.113282D+01  0.583077D+01 -0.795730D+01  0.453786D+02
      3   0.199807D+01  0.431976D+01 -0.959411D+01  0.213882D+01 -0.687901D+01
               216           217           218           219           220 
      1   0.123440D+02  0.360003D+01  0.219164D+02 -0.125538D+01  0.356111D+01
      2   0.111838D+02 -0.369354D+02  0.442692D+00 -0.949908D+01  0.704227D+00
      3   0.133014D+02  0.718451D+01 -0.636705D+01  0.889699D+01  0.548058D+00
               221           222           223           224           225 
      1   0.193695D+01  0.161872D+01 -0.407742D+00 -0.649642D+01  0.517323D+01
      2  -0.857930D+00  0.467491D+00 -0.373358D+01 -0.323901D+01 -0.761465D+01
      3   0.387168D+01 -0.112564D+01  0.622212D+00 -0.446244D+01 -0.295511D+01
               226           227           228           229           230 
      1  -0.780834D+01  0.252435D+03 -0.194221D+02 -0.227698D+02 -0.402974D+03
      2  -0.227033D+02  0.152069D+03  0.429677D+01  0.320465D+01 -0.181768D+03
      3   0.129159D+02 -0.117138D+02 -0.846025D+01 -0.286014D+01  0.477525D+02
               231           232           233           234           235 
      1  -0.996610D+01  0.302065D+01  0.278814D+03  0.937290D+01  0.343783D+01
      2   0.122057D+02 -0.252618D+01  0.120465D+03  0.812082D+01  0.225680D+02
      3  -0.107489D+03 -0.103873D+01 -0.421018D+02  0.115334D+03 -0.128566D+02
               236           237           238           239           240 
      1  -0.210141D+02  0.599916D+01 -0.238884D+01  0.156527D+00  0.231255D+01
      2  -0.139607D+02 -0.127240D+01 -0.235596D+01 -0.188856D+01  0.195837D+00
      3  -0.696020D+00 -0.178143D+01  0.248012D+01 -0.523689D+01  0.816968D+00
               241           242           243           244           245 
      1   0.258973D+01 -0.205086D+02  0.474619D+01  0.621145D+01  0.729398D+01
      2  -0.508789D+00 -0.128256D+02  0.402522D+01 -0.168436D+01 -0.618442D+01
      3  -0.230164D+00  0.729344D+01  0.696928D+01  0.564472D+00  0.879006D+01
               246           247           248           249           250 
      1   0.169784D+01  0.750503D+01  0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777422D+00 -0.451518D+01  0.150780D+02  0.272753D+01 -0.729020D+00
      3   0.541849D+01  0.481549D+01  0.495771D+01  0.631548D+01  0.240759D+00
               251           252           253           254           255 
      1  -0.336193D+02  0.102658D+02  0.256208D+02 -0.529921D+03  0.107952D+03
      2  -0.152925D+02 -0.557903D+00  0.155752D+02 -0.183907D+03  0.308779D+02
      3   0.531378D+01 -0.112153D+02 -0.169345D+02  0.245878D+03 -0.275571D+03
               256           257           258           259           260 
      1   0.128331D+02  0.220054D+04 -0.625953D+02  0.402891D+02 -0.538360D+03
      2  -0.318333D+01  0.115458D+04 -0.161951D+02  0.120440D+02 -0.365280D+03
      3   0.114123D+02  0.140711D+02  0.289233D+03 -0.849292D+01 -0.161095D+03
               261           262           263           264           265 
      1   0.127852D+03 -0.279963D+02  0.149570D+03 -0.754560D+02  0.492529D+01
      2   0.115944D+02 -0.178205D+02  0.656270D+02 -0.561378D+01  0.212923D+01
      3   0.309299D+01  0.408603D+01  0.350044D+02  0.205898D+02 -0.238619D+00
               266           267           268           269           270 
      1  -0.573274D+02 -0.866331D+01 -0.861934D+01  0.189253D+03 -0.389321D+02
      2  -0.279770D+02  0.172103D+01 -0.458629D+01  0.793414D+02 -0.880551D+01
      3  -0.617246D+00  0.456253D+02 -0.258605D+01 -0.509273D+02 -0.326009D+02
               271           272           273           274           275 
      1  -0.149970D+02  0.230368D+03 -0.187964D+02 -0.927605D+02 -0.206151D+03
      2  -0.324683D+01  0.172114D+03  0.203274D+02 -0.276937D+02 -0.412813D+03
      3  -0.310097D+01 -0.669417D+02 -0.907801D+02 -0.206837D+02  0.705512D+03
               276           277           278           279           280 
      1  -0.812817D+03  0.461354D+01  0.169988D+04 -0.786035D+02 -0.312131D+02
      2  -0.319348D+02  0.880425D+01  0.107991D+04 -0.140389D+03 -0.223952D+02
      3  -0.144140D+03  0.367732D+02 -0.726461D+03  0.152666D+03 -0.123886D+02
               281           282           283           284           285 
      1   0.141337D+03  0.133326D+02  0.109579D+02  0.675779D+03  0.816365D+01
      2   0.207483D+03 -0.378135D+02 -0.330072D+01  0.380753D+03  0.108181D+02
      3   0.130124D+02 -0.294441D+03  0.306613D+01 -0.118919D+01  0.164110D+03
               286           287           288           289           290 
      1   0.665450D+01 -0.901122D+02  0.396618D+02  0.232134D+01 -0.954613D+02
      2   0.281019D+01 -0.423816D+02  0.167067D+02  0.161163D+02 -0.168327D+03
      3   0.599745D+01 -0.434353D+00  0.188838D+02  0.133480D+02  0.319325D+03
               291           292           293           294           295 
      1  -0.308337D+01 -0.518446D+01 -0.335182D+03 -0.181509D+03 -0.271387D+02
      2   0.882627D+02  0.423951D+01 -0.143743D+03 -0.867546D+02 -0.108230D+02
      3   0.232580D+03  0.287757D+02 -0.611673D+03  0.878206D+02 -0.103890D+02
               296           297           298           299           300 
      1  -0.160895D+04 -0.190603D+03 -0.752177D+01  0.773153D+02  0.178116D+02
      2  -0.103915D+04  0.275161D+02  0.267566D+01  0.771249D+02  0.174948D+02
      3   0.411631D+03 -0.994976D+02 -0.676591D+01  0.593026D+02 -0.577860D+02
               301           302           303           304           305 
      1  -0.130846D+02  0.112731D+03 -0.163067D+03  0.144796D+02  0.752056D+02
      2   0.657184D+01 -0.413395D+02  0.190317D+02  0.884706D+01  0.294312D+03
      3   0.382338D+01  0.313275D+03  0.463012D+02  0.525860D+02 -0.847624D+03
               306           307           308           309           310 
      1   0.898060D+02  0.609410D+01 -0.587942D+02 -0.654420D+00  0.415501D+01
      2  -0.103511D+03  0.313973D+01 -0.579837D+02  0.119324D+01 -0.334244D+00
      3   0.199884D+02  0.419276D+01 -0.414789D+02  0.571257D+02  0.688818D+01
               311           312           313           314           315 
      1   0.701398D+02  0.137159D+02 -0.512400D-01 -0.158155D+02  0.214643D+01
      2   0.588537D+02  0.288300D+01 -0.162866D+01 -0.513063D+01 -0.128700D+01
      3  -0.503947D+01  0.223790D+02  0.885509D+00 -0.894309D+01 -0.733571D+01
               316           317           318           319           320 
      1   0.442091D+02 -0.148590D+03 -0.629645D+01 -0.140035D+02  0.148097D+03
      2   0.755898D+01 -0.108589D+03 -0.802901D+01  0.173540D+02 -0.200068D+03
      3   0.666177D+01 -0.291981D+02  0.665220D+02 -0.419874D+02  0.798325D+03
               321           322           323           324           325 
      1  -0.278805D+03 -0.148110D+02 -0.719125D+03 -0.853846D+02 -0.405515D+01
      2   0.928109D+02 -0.898268D+01 -0.598346D+03  0.505039D+02 -0.102753D+01
      3   0.793851D+02 -0.292725D+02  0.403837D+03 -0.368632D+02 -0.837654D+00
               326           327           328           329           330 
      1   0.244842D+02  0.926454D+01  0.219599D+01  0.196518D+03 -0.159329D+01
      2   0.287850D+02  0.293034D+01  0.228122D+01  0.100366D+03  0.188514D+01
      3  -0.224824D+01 -0.813142D+01  0.229688D+01  0.368852D+01  0.469781D+02
               331           332           333           334           335 
      1   0.261730D+01 -0.744861D+02  0.323326D+02  0.829287D+02 -0.319100D+03
      2  -0.366077D+01 -0.326324D+02  0.392615D+01  0.258694D+02 -0.354183D+03
      3  -0.121736D+02  0.109660D+02 -0.116247D+02 -0.352815D+01 -0.490165D+02
               336           337           338           339           340 
      1  -0.496101D+02  0.338633D+02  0.170296D+04  0.335813D+03  0.894590D+01
      2   0.159751D+02 -0.316107D+02  0.115067D+04 -0.524699D+02  0.149581D+02
      3   0.129152D+03  0.255679D+02 -0.546064D+03  0.207863D+03 -0.212225D+02
               341           342           343           344           345 
      1   0.249834D+03 -0.234123D+02 -0.279964D+02  0.927506D+02  0.534508D+01
      2  -0.110183D+03  0.146702D+03 -0.104041D+02  0.889055D+02 -0.151054D+01
      3   0.758802D+03  0.214288D+03 -0.440982D+01  0.592708D+01 -0.859037D+02
               346           347           348           349           350 
      1  -0.623852D+00 -0.441518D+02  0.221516D+02  0.369475D+01 -0.896667D+02
      2  -0.219819D+01 -0.252839D+02 -0.106503D+01 -0.352896D+01 -0.542151D+02
      3  -0.622463D+00 -0.163054D+02 -0.187071D+02 -0.513596D+01 -0.256578D+01
               351 
      1   0.361725D+02
      2   0.294000D+01
      3  -0.723074D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.570079D+02  0.767598D+01  0.000000D+00  0.127176D+01 -0.559278D+02
      2  -0.410696D+02  0.499192D+01 -0.533858D-05 -0.250944D+01  0.177731D+02
      3  -0.159383D+02 -0.126679D+02  0.580959D-05  0.123768D+01  0.381547D+02
      4   0.388558D+01  0.137805D+02 -0.184195D-05 -0.796891D+01  0.445118D+01
      5  -0.290568D-05 -0.343796D-05 -0.655132D+01  0.000000D+00 -0.177120D-05
      6  -0.384439D-05 -0.603733D-05  0.579411D+00  0.000000D+00  0.333943D-04
                 6             7             8             9            10 
      1  -0.357724D-05  0.392017D-05 -0.606549D-05  0.168425D+02 -0.592150D+00
      2  -0.425361D-05  0.000000D+00  0.958384D-05  0.277770D+01 -0.540109D+01
      3   0.783086D-05 -0.483137D-05 -0.351836D-05 -0.196202D+02  0.599324D+01
      4   0.000000D+00  0.128974D-05  0.128517D-05  0.295354D+02 -0.244992D+00
      5   0.289512D+00  0.314697D+01 -0.146403D+03 -0.493123D-05  0.306099D+01
      6  -0.439985D+02  0.249898D+02  0.826961D+03  0.223062D-05 -0.232481D+02
                11            12            13            14            15 
      1  -0.908101D+01  0.195455D+02 -0.489772D+01  0.510240D+02  0.567466D+01
      2   0.221856D+02  0.209504D+01  0.206072D+01 -0.746247D+01  0.105765D+02
      3  -0.131046D+02 -0.216406D+02  0.283700D+01 -0.435615D+02 -0.162511D+02
      4  -0.156507D+02 -0.133214D+02  0.163080D+02 -0.486972D+01  0.219046D+02
      5  -0.228777D+02 -0.455344D-01  0.669039D+01 -0.132030D+03  0.248406D+01
      6   0.395078D+02 -0.792602D+01  0.161307D+02  0.888811D+03 -0.532467D+02
                16            17            18            19            20 
      1   0.116384D+01  0.102672D+03 -0.358759D+02  0.376593D+00 -0.763846D+00
      2   0.564835D+01 -0.133513D+03 -0.390493D+02 -0.264446D+01 -0.929875D+01
      3  -0.681219D+01  0.308411D+02  0.749252D+02  0.226786D+01  0.100626D+02
      4   0.284047D+01  0.280277D+01  0.164878D+02  0.275012D+01  0.374699D+01
      5  -0.515054D+01 -0.654603D+02 -0.121241D+01 -0.177025D+01  0.273404D+02
      6   0.162064D+02  0.369257D+03  0.709615D+02  0.137872D+02 -0.434917D+02
                21            22            23            24            25 
      1  -0.285207D+02 -0.109611D+02  0.781624D+02  0.879311D+02 -0.795934D+01
      2   0.468244D+01  0.138256D+02 -0.821690D+02 -0.882440D+02  0.124611D+02
      3   0.238382D+02 -0.286445D+01  0.400660D+01  0.312820D+00 -0.450179D+01
      4   0.168149D+02  0.113892D+02  0.417133D+02  0.400382D+02  0.613898D+01
      5   0.115007D+02  0.194785D+02 -0.110477D+03  0.145177D+02  0.211348D+02
      6  -0.121421D+01  0.597169D+02  0.342014D+03 -0.390552D+03  0.113079D+00
                26            27            28            29            30 
      1   0.223423D+02  0.420675D+02  0.376593D+00 -0.763847D+00  0.285207D+02
      2  -0.429535D+02 -0.792442D+02 -0.264446D+01 -0.929874D+01 -0.468244D+01
      3   0.206111D+02  0.371767D+02  0.226786D+01  0.100626D+02 -0.238382D+02
      4   0.399794D+01 -0.215755D+02  0.275013D+01  0.374700D+01 -0.168149D+02
      5   0.167269D+03 -0.136381D+02  0.177026D+01 -0.273404D+02  0.115007D+02
      6  -0.118900D+04 -0.644833D+02 -0.137872D+02  0.434917D+02 -0.121421D+01
                31            32            33            34            35 
      1  -0.109611D+02  0.781624D+02 -0.879311D+02  0.795933D+01 -0.223423D+02
      2   0.138256D+02 -0.821690D+02  0.882440D+02 -0.124611D+02  0.429535D+02
      3  -0.286445D+01  0.400660D+01 -0.312820D+00  0.450179D+01 -0.206111D+02
      4   0.113892D+02  0.417133D+02 -0.400382D+02 -0.613898D+01 -0.399795D+01
      5  -0.194785D+02  0.110477D+03  0.145177D+02  0.211348D+02  0.167269D+03
      6  -0.597169D+02 -0.342014D+03 -0.390552D+03  0.113078D+00 -0.118900D+04
                36            37            38            39            40 
      1   0.420675D+02 -0.592151D+00 -0.908101D+01 -0.195455D+02 -0.489772D+01
      2  -0.792442D+02 -0.540108D+01  0.221856D+02 -0.209504D+01  0.206072D+01
      3   0.371767D+02  0.599323D+01 -0.131046D+02  0.216406D+02  0.283700D+01
      4  -0.215755D+02 -0.244991D+00 -0.156507D+02  0.133214D+02  0.163080D+02
      5   0.136381D+02 -0.306099D+01  0.228777D+02 -0.455375D-01 -0.669039D+01
      6   0.644833D+02  0.232481D+02 -0.395078D+02 -0.792602D+01 -0.161307D+02
                41            42            43            44            45 
      1   0.510240D+02 -0.567466D+01 -0.116384D+01 -0.102672D+03 -0.358759D+02
      2  -0.746247D+01 -0.105765D+02 -0.564835D+01  0.133513D+03 -0.390493D+02
      3  -0.435615D+02  0.162511D+02  0.681219D+01 -0.308411D+02  0.749252D+02
      4  -0.486972D+01 -0.219046D+02 -0.284047D+01 -0.280277D+01  0.164878D+02
      5   0.132030D+03  0.248407D+01 -0.515054D+01 -0.654603D+02  0.121241D+01
      6  -0.888811D+03 -0.532467D+02  0.162064D+02  0.369257D+03 -0.709615D+02
                46            47            48            49            50 
      1   0.569359D+01  0.527854D+01 -0.113916D+02  0.471690D+01 -0.395297D+02
      2  -0.261930D+02 -0.220033D+02 -0.760347D+01 -0.146350D+02  0.171794D+03
      3   0.204994D+02  0.167247D+02  0.189951D+02  0.991807D+01 -0.132264D+03
      4  -0.177253D+01  0.199158D+02  0.358546D+02 -0.177311D+02  0.863877D+00
      5  -0.678515D+01  0.451724D+02  0.642103D+02 -0.324124D+02 -0.427133D+02
      6   0.390043D+02 -0.828140D+02  0.130982D+02  0.487514D+01  0.325351D+03
                51            52            53            54            55 
      1   0.151758D+02  0.214412D+00 -0.753275D+02  0.380336D+01  0.104269D+01
      2   0.117792D+03 -0.556356D+01  0.894113D+02  0.183173D+01 -0.624200D+00
      3  -0.132968D+03  0.534915D+01 -0.140838D+02 -0.563509D+01 -0.418492D+00
      4   0.767205D+01  0.962101D+00  0.584544D+01  0.582040D+00  0.686826D+00
      5   0.827603D+01  0.129628D+02 -0.190788D+02  0.177676D+01  0.148114D+01
      6  -0.179800D+03 -0.812476D+01  0.197350D+03 -0.277575D+02 -0.896982D+01
                56            57            58            59            60 
      1  -0.643684D-01  0.372272D+01 -0.295569D+00 -0.322320D+01  0.469138D+01
      2   0.588579D+00  0.247436D+01 -0.156710D+01 -0.722229D+01  0.193846D+02
      3  -0.524211D+00 -0.619708D+01  0.186267D+01  0.104455D+02 -0.240760D+02
      4  -0.277170D+01 -0.540507D+01  0.174518D+01  0.599342D+00 -0.131459D+01
      5  -0.117552D+02 -0.668222D+01 -0.123270D+01 -0.321223D+00  0.196282D+01
      6   0.169105D+02 -0.161640D+00 -0.105677D+01 -0.333142D+01  0.324303D+01
                61            62            63            64            65 
      1   0.655332D+00  0.884902D+00 -0.181729D+02 -0.349227D+01 -0.537346D+01
      2   0.307378D+01  0.635669D+01 -0.435385D+02 -0.696483D+01 -0.469291D+01
      3  -0.372911D+01 -0.724159D+01  0.617115D+02  0.104571D+02  0.100664D+02
      4   0.430878D-01 -0.416971D+00  0.193702D+00 -0.102736D+02  0.409644D+02
      5   0.611740D+01 -0.201793D+01 -0.578697D+01 -0.113173D+02  0.415726D+02
      6  -0.137357D+01  0.205163D+02  0.832839D+01  0.577314D+02 -0.224731D+02
                66            67            68            69            70 
      1  -0.107221D+02 -0.823254D+00  0.329696D+02 -0.301646D+02 -0.723345D+01
      2   0.479330D+01  0.902895D+01 -0.150363D+03 -0.620114D+02 -0.391290D+01
      3   0.592883D+01 -0.820570D+01  0.117394D+03  0.921761D+02  0.111464D+02
      4   0.445923D+02  0.684886D+01 -0.822071D+01 -0.225832D+01  0.431600D+02
      5   0.549977D+02  0.134153D+02  0.114733D+02 -0.402048D+01  0.361985D+02
      6   0.109284D+01 -0.541942D+01 -0.387884D+02  0.207838D+03  0.677397D+01
                71            72            73            74            75 
      1  -0.388580D+02  0.661131D+01  0.102957D+01  0.435554D+01  0.658410D+01
      2   0.158059D+03  0.239326D+02  0.775308D+00  0.243972D+01 -0.433729D+00
      3  -0.119201D+03 -0.305439D+02 -0.180488D+01 -0.679526D+01 -0.615037D+01
      4   0.327144D+01  0.744033D+01  0.402493D+00 -0.290743D+01 -0.569395D+01
      5  -0.170120D+02  0.705680D+01  0.212326D+00 -0.456905D+01 -0.591303D+01
      6   0.194177D+03 -0.502877D+02 -0.581002D+01 -0.291861D+01 -0.105667D+02
                76            77            78            79            80 
      1   0.285510D+01 -0.321646D+02 -0.332173D+02  0.459386D+01 -0.427008D+02
      2  -0.161511D+01  0.202888D+02  0.172853D+02  0.919137D+00  0.259059D+01
      3  -0.123999D+01  0.118758D+02  0.159319D+02 -0.551300D+01  0.401102D+02
      4   0.500963D+01 -0.536691D+01 -0.420312D+01  0.478596D+01 -0.599606D+01
      5   0.306627D+01 -0.833902D+01 -0.509966D+01  0.780319D+01 -0.921061D+01
      6  -0.597967D+01  0.842632D+02  0.615680D+02 -0.103054D+02  0.909745D+02
                81            82            83            84            85 
      1  -0.604244D+02 -0.278190D+01 -0.754655D+01  0.392461D+01  0.124470D+01
      2  -0.111645D+02  0.392076D+02  0.962449D+01  0.502234D+00 -0.115049D+01
      3   0.715889D+02 -0.364257D+02 -0.207794D+01 -0.442685D+01 -0.942080D-01
      4  -0.804952D+01 -0.703731D+01  0.896967D+02  0.213720D+02  0.377481D+02
      5  -0.125741D+02 -0.331554D+00  0.310474D+02  0.727603D+01  0.110583D+02
      6   0.115301D+03  0.356085D+02  0.104329D+02 -0.133123D+02 -0.115027D+02
                86            87            88            89            90 
      1  -0.354297D+02 -0.470988D+02  0.878847D+01  0.961266D+00 -0.293523D+02
      2   0.638675D+02  0.422080D+02  0.424724D+00 -0.723302D+02  0.340256D+02
      3  -0.284377D+02  0.489077D+01 -0.921319D+01  0.713689D+02 -0.467335D+01
      4  -0.100982D+02 -0.497693D+01 -0.288821D+02 -0.133950D+02 -0.717633D+01
      5  -0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01 -0.586233D+01
      6   0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02  0.146075D+03
                91            92            93            94            95 
      1   0.722208D+00  0.276998D+01 -0.661919D+00  0.200997D+01 -0.596069D+02
      2  -0.339378D+01 -0.522796D+01 -0.140127D+01 -0.695159D+01  0.158392D+03
      3   0.267157D+01  0.245798D+01  0.206319D+01  0.494162D+01 -0.987848D+02
      4   0.398392D+00 -0.962582D+01 -0.239536D+01  0.881681D+01 -0.990304D+01
      5   0.513149D-01 -0.896529D+00 -0.724598D-01  0.122607D+01 -0.250338D+01
      6  -0.319748D+01 -0.148985D+02 -0.249092D+00 -0.108997D+01  0.469858D+02
                96            97            98            99           100 
      1  -0.212881D+01 -0.994165D-01  0.935683D+01 -0.523733D+01  0.139323D+02
      2   0.727342D+01  0.781903D+00 -0.374930D+02  0.762598D+01  0.496630D+01
      3  -0.514461D+01 -0.682487D+00  0.281362D+02 -0.238865D+01 -0.188986D+02
      4   0.335913D+00 -0.163436D+01  0.221796D+00 -0.997698D+00  0.130214D+01
      5  -0.552242D-01  0.155904D+01 -0.142850D+01 -0.407616D+00 -0.112631D+01
      6   0.604885D+00 -0.106669D+01  0.130271D+02  0.686806D+01 -0.979111D+01
               101           102           103           104           105 
      1  -0.185377D+01 -0.133630D+02 -0.995345D+00  0.381675D+02  0.175280D+02
      2   0.156167D+01  0.944297D+01  0.656728D+01 -0.871981D+02 -0.817043D+02
      3   0.292108D+00  0.392001D+01 -0.557193D+01  0.490306D+02  0.641762D+02
      4   0.673945D+01 -0.783421D+01 -0.170152D+02  0.230290D+02  0.293686D+01
      5   0.809074D+01  0.484765D+01  0.228130D+01  0.107629D+02  0.169926D+01
      6  -0.181904D+02  0.185028D+02  0.107664D+02 -0.217729D+03 -0.740102D+02
               106           107           108           109           110 
      1  -0.419116D+01  0.311589D+02  0.993775D+01  0.150654D+02 -0.356384D+01
      2   0.818973D+01 -0.629059D+02 -0.532087D+02  0.501784D+01  0.487851D+01
      3  -0.399858D+01  0.317471D+02  0.432710D+02 -0.200833D+02 -0.131467D+01
      4   0.130713D+02  0.163504D+02  0.209731D+01  0.464065D+01  0.174711D+02
      5   0.225385D+02 -0.224323D+02  0.320314D+01  0.142947D+01 -0.181440D+02
      6   0.101855D+02  0.283377D+02 -0.804756D+02 -0.203880D+02  0.519887D+02
               111           112           113           114           115 
      1  -0.344601D+01  0.725364D+01 -0.847471D+02 -0.932322D+02 -0.478283D+00
      2   0.366700D+01 -0.939476D+01  0.822490D+02  0.956938D+02 -0.264660D+01
      3  -0.220985D+00  0.214113D+01  0.249812D+01 -0.246154D+01  0.312488D+01
      4  -0.274362D+02 -0.938949D+01 -0.351959D+02 -0.158605D+02 -0.328534D+02
      5  -0.173860D+01 -0.140304D+02 -0.154947D+02 -0.197164D+02 -0.208210D+02
      6   0.176273D+02 -0.392646D+02  0.467524D+03  0.362448D+03  0.216077D+01
               116           117           118           119           120 
      1   0.109836D+02  0.235662D+02 -0.102888D+01  0.701566D+00  0.106528D+02
      2   0.150653D+02  0.306496D+02  0.249457D+01  0.705323D+01 -0.260789D+01
      3  -0.260489D+02 -0.542158D+02 -0.146568D+01 -0.775480D+01 -0.804496D+01
      4  -0.868096D+01  0.386181D+01  0.150791D+01  0.752207D+01 -0.576320D+01
      5   0.268928D+02  0.279012D+01  0.384359D+00 -0.114310D+02  0.174536D+01
      6  -0.151831D+03 -0.240973D+02 -0.593736D+01  0.406084D+02 -0.856480D+01
               121           122           123           124           125 
      1  -0.499788D+00 -0.202948D+02  0.105421D+02  0.544843D+00  0.445351D+01
      2   0.165224D+01  0.572498D+02 -0.301274D+02 -0.900564D+00 -0.196692D+02
      3  -0.115245D+01 -0.369550D+02  0.195853D+02  0.355722D+00  0.152157D+02
      4   0.690234D+01  0.381668D+01  0.206165D+01 -0.241786D+01 -0.408223D+01
      5  -0.328081D+01 -0.114492D+02  0.317845D+00  0.236086D+01 -0.203827D+01
      6   0.116168D+01  0.227059D+02  0.253389D+02 -0.150629D+01  0.618409D+02
               126           127           128           129           130 
      1  -0.143795D+02 -0.219054D+02  0.243286D+02  0.577334D+02  0.766196D+01
      2   0.153409D+02  0.201863D+02 -0.357588D+02 -0.542033D+02 -0.634768D+01
      3  -0.961363D+00  0.171917D+01  0.114302D+02 -0.353016D+01 -0.131428D+01
      4   0.892459D+00 -0.130076D+02  0.718234D+01  0.544147D+01  0.224055D+01
      5  -0.150386D+01  0.392170D+02 -0.184318D+02 -0.180692D+02 -0.154641D+02
      6  -0.734770D+01  0.155335D+02 -0.583732D+02 -0.645219D+02 -0.104016D+02
               131           132           133           134           135 
      1  -0.618445D+01 -0.305853D+02  0.123506D+02 -0.261156D+02 -0.206675D+02
      2   0.162812D+02  0.178065D+02 -0.122298D+02  0.236352D+02  0.648700D+02
      3  -0.100967D+02  0.127788D+02 -0.120763D+00  0.248047D+01 -0.442024D+02
      4  -0.225217D+01 -0.284772D+01 -0.186471D+01 -0.101587D+02 -0.769989D+01
      5  -0.324768D+02  0.813007D+01 -0.163301D+02  0.972480D+00  0.756024D+01
      6   0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03  0.111933D+03
               136           137           138           139           140 
      1   0.437552D+02 -0.175005D+02 -0.310030D+02 -0.355679D+01  0.360595D+01
      2  -0.306549D+02  0.237512D+02  0.449851D+02  0.343813D+01 -0.448580D+01
      3  -0.131002D+02 -0.625067D+01 -0.139822D+02  0.118659D+00  0.879852D+00
      4   0.108602D+02 -0.332947D+01 -0.997522D+01  0.646360D+01 -0.824653D+00
      5  -0.349512D+02  0.115373D+02  0.297116D+02  0.410905D+01 -0.252258D+01
      6  -0.191714D+02  0.147684D+02  0.531781D+02 -0.272564D+01 -0.601984D+01
               141           142           143           144           145 
      1   0.181964D+01  0.120292D+01  0.118146D+01  0.328451D+01 -0.752605D+01
      2  -0.181555D+01  0.536252D+01 -0.324995D+01 -0.143789D+02 -0.667121D+01
      3  -0.408557D-02 -0.656545D+01  0.206849D+01  0.110943D+02  0.141973D+02
      4  -0.247083D+01  0.807452D+00 -0.165292D+00  0.304672D+01  0.199955D+02
      5  -0.295152D+01  0.944845D+01  0.177456D+01 -0.748367D+01 -0.451652D+02
      6   0.153091D+02  0.505508D+01 -0.402823D+02 -0.216053D+02  0.165735D+02
               146           147           148           149           150 
      1   0.112175D+01 -0.146209D+02  0.492355D+01  0.543423D+01  0.115572D+02
      2  -0.209561D+01 -0.250126D+01 -0.104220D+02 -0.248724D+02  0.375822D+02
      3   0.973854D+00  0.171221D+02  0.549843D+01  0.194382D+02 -0.491394D+02
      4  -0.916776D+01  0.374304D+01 -0.493491D+01 -0.131745D+02 -0.103827D+01
      5   0.924470D+01 -0.108489D+01  0.109240D+02  0.188665D+02 -0.121666D+01
      6   0.363202D+02  0.629913D+01  0.782358D+01  0.114070D+02  0.783837D+01
               151           152           153           154           155 
      1  -0.255006D+01  0.143348D+02 -0.374851D+00  0.119595D+01 -0.247477D+01
      2  -0.393759D+01  0.160392D+02 -0.911640D+01  0.541239D+01  0.922174D+01
      3   0.648765D+01 -0.303741D+02  0.949125D+01 -0.660834D+01 -0.674697D+01
      4  -0.286935D+00  0.147623D+01 -0.682226D+01  0.546734D+01  0.117113D+02
      5   0.290444D+01 -0.563216D+00  0.123480D+02 -0.374024D+01 -0.117185D+02
      6  -0.275124D+01 -0.221205D+02 -0.468865D+02 -0.128062D+02 -0.191489D+02
               156           157           158           159           160 
      1   0.552121D+01 -0.333372D+01 -0.154969D+02  0.995641D+01  0.224958D+01
      2   0.404079D+01  0.841014D+01  0.362580D+02 -0.510275D+01  0.209214D+01
      3  -0.956199D+01 -0.507642D+01 -0.207612D+02 -0.485366D+01 -0.434172D+01
      4  -0.449716D+01  0.904045D+01  0.120084D+02 -0.319400D+01 -0.820974D+00
      5   0.570904D+01 -0.878806D+01 -0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01 -0.111899D+02 -0.532587D+02  0.209295D+02  0.303201D+01
               161           162           163           164           165 
      1   0.381038D+01 -0.562758D+01  0.209633D+02 -0.346749D+01 -0.352773D+01
      2   0.254196D+00  0.338005D+01 -0.516115D+01 -0.211348D+01 -0.111127D+02
      3  -0.406457D+01  0.224753D+01 -0.158022D+02  0.558097D+01  0.146404D+02
      4  -0.128400D+01  0.385317D+01 -0.251242D+02  0.108630D+02 -0.648904D+01
      5   0.180071D+01 -0.586799D+01  0.449824D+02 -0.128705D+02  0.143338D+02
      6   0.180023D+02 -0.653881D+01 -0.180933D+02  0.105645D+02 -0.138596D+02
               166           167           168           169           170 
      1  -0.136440D+01  0.162922D+01 -0.195357D+00 -0.355660D+01 -0.195186D+01
      2  -0.188186D+01  0.450277D+01 -0.617998D+01 -0.331160D+01  0.112326D+01
      3   0.324626D+01 -0.613200D+01  0.637534D+01  0.686820D+01  0.828598D+00
      4   0.718515D+01 -0.423720D+01  0.272705D+01  0.139786D+00  0.260957D+00
      5  -0.540680D+01  0.632018D+01 -0.331551D+01  0.576604D+01 -0.167907D+01
      6   0.709680D+01 -0.814638D+01  0.198086D+01 -0.313095D+01  0.148740D+01
               171           172           173           174           175 
      1   0.152085D+01 -0.787479D+01 -0.733289D+01  0.259876D+02 -0.323529D+01
      2  -0.123822D+01  0.176411D+02 -0.259971D+01  0.196241D+02 -0.357222D+00
      3  -0.282622D+00 -0.976630D+01  0.993260D+01 -0.456117D+02  0.359251D+01
      4  -0.354527D+01 -0.936643D+01  0.886432D+00  0.396080D+01 -0.268708D+00
      5   0.691822D+01  0.696396D+02  0.876201D+01 -0.193532D+02 -0.406884D+01
      6   0.459439D+01  0.592702D+01 -0.337390D+02  0.167967D+02 -0.159672D+02
               176           177           178           179           180 
      1   0.623246D+01 -0.350774D+02  0.106065D+02 -0.259624D+02  0.274621D+02
      2   0.843042D+01 -0.412011D+02  0.108390D+02 -0.313661D+02  0.122092D+02
      3  -0.146629D+02  0.762784D+02 -0.214455D+02  0.573285D+02 -0.396713D+02
      4   0.377824D+01 -0.287882D+01  0.495045D+00 -0.155987D+01  0.493312D+01
      5  -0.176998D+02  0.602025D+01 -0.608103D+01  0.533875D+01 -0.263758D+02
      6  -0.506697D-02 -0.244124D+02  0.746027D+01 -0.222310D+02  0.651202D+02
               181           182           183           184           185 
      1   0.191539D+02  0.236431D+01  0.178705D+01 -0.169795D+00  0.670784D+00
      2  -0.273882D+02 -0.349473D+00  0.214030D+02  0.158320D+01 -0.276737D+01
      3   0.823431D+01 -0.201484D+01 -0.231900D+02 -0.141341D+01  0.209658D+01
      4   0.125442D+02  0.524643D+01 -0.582247D+01  0.623950D+01  0.174693D+01
      5  -0.770119D+02 -0.102688D+02  0.365901D+02  0.252231D+01 -0.693585D+01
      6  -0.970822D+01 -0.100395D+02  0.492725D+01 -0.754062D+01  0.801319D+00
               186           187           188           189           190 
      1   0.391738D+01  0.350166D+01  0.407112D+01 -0.344552D+01 -0.525707D+01
      2   0.216483D+01  0.772686D+01  0.412496D+01 -0.907012D+01 -0.105578D+02
      3  -0.608221D+01 -0.112285D+02 -0.819609D+01  0.125156D+02  0.158148D+02
      4  -0.195185D+01 -0.153818D+00 -0.451211D+00  0.109568D+01 -0.182458D+01
      5   0.130480D-02  0.113899D+02  0.630620D+00 -0.142615D+02  0.423930D+01
      6   0.872820D+01  0.153562D+01  0.648765D+01 -0.831158D+01 -0.103936D+02
               191           192           193           194           195 
      1   0.606052D+01 -0.176322D+02  0.293292D+01 -0.191385D+02  0.311885D+02
      2   0.444115D+01 -0.213984D+02  0.807617D+00 -0.989183D+01  0.244390D+02
      3  -0.105017D+02  0.390306D+02 -0.374054D+01  0.290304D+02 -0.556275D+02
      4   0.344206D+01 -0.569922D+01  0.311856D+01 -0.179109D+01  0.145625D+01
      5  -0.981370D+01  0.246742D+02 -0.642143D+01  0.704246D+01 -0.491371D+01
      6   0.147733D+02 -0.190850D+02  0.755834D+01 -0.332198D+02  0.499659D+02
               196           197           198           199           200 
      1  -0.704760D+01  0.236092D+02 -0.660248D+02 -0.787479D+01 -0.733289D+01
      2  -0.673131D+01  0.203732D+02 -0.681535D+02  0.176411D+02 -0.259971D+01
      3   0.137789D+02 -0.439824D+02  0.134178D+03 -0.976630D+01  0.993260D+01
      4  -0.269020D+01  0.100091D+01 -0.338529D+01 -0.936643D+01  0.886432D+00
      5   0.140981D+02 -0.251765D+01  0.159740D+02 -0.696396D+02 -0.876201D+01
      6  -0.651364D+01  0.274631D+02 -0.681265D+02 -0.592702D+01  0.337390D+02
               201           202           203           204           205 
      1  -0.259876D+02 -0.323529D+01  0.623246D+01  0.350774D+02 -0.106065D+02
      2  -0.196241D+02 -0.357222D+00  0.843042D+01  0.412011D+02 -0.108390D+02
      3   0.456117D+02  0.359251D+01 -0.146629D+02 -0.762784D+02  0.214455D+02
      4  -0.396080D+01 -0.268707D+00  0.377824D+01  0.287882D+01 -0.495045D+00
      5  -0.193532D+02  0.406884D+01  0.176998D+02  0.602025D+01 -0.608103D+01
      6   0.167967D+02  0.159672D+02  0.506674D-02 -0.244124D+02  0.746027D+01
               206           207           208           209           210 
      1   0.259624D+02  0.274621D+02 -0.525707D+01  0.606052D+01  0.176322D+02
      2   0.313661D+02  0.122092D+02 -0.105578D+02  0.444115D+01  0.213984D+02
      3  -0.573285D+02 -0.396713D+02  0.158148D+02 -0.105017D+02 -0.390306D+02
      4   0.155987D+01  0.493312D+01 -0.182458D+01  0.344206D+01  0.569922D+01
      5   0.533875D+01  0.263758D+02 -0.423930D+01  0.981370D+01  0.246742D+02
      6  -0.222310D+02 -0.651202D+02  0.103936D+02 -0.147733D+02 -0.190850D+02
               211           212           213           214           215 
      1   0.293292D+01 -0.191385D+02 -0.311885D+02  0.704760D+01 -0.236092D+02
      2   0.807617D+00 -0.989183D+01 -0.244390D+02  0.673131D+01 -0.203732D+02
      3  -0.374054D+01  0.290304D+02  0.556275D+02 -0.137789D+02  0.439824D+02
      4   0.311856D+01 -0.179109D+01 -0.145625D+01  0.269020D+01 -0.100091D+01
      5   0.642143D+01 -0.704247D+01 -0.491371D+01  0.140981D+02 -0.251765D+01
      6  -0.755834D+01  0.332198D+02  0.499659D+02 -0.651364D+01  0.274631D+02
               216           217           218           219           220 
      1  -0.660248D+02  0.191539D+02  0.236431D+01 -0.178705D+01 -0.169795D+00
      2  -0.681535D+02 -0.273882D+02 -0.349473D+00 -0.214030D+02  0.158320D+01
      3   0.134178D+03  0.823431D+01 -0.201484D+01  0.231900D+02 -0.141341D+01
      4  -0.338529D+01  0.125442D+02  0.524643D+01  0.582247D+01  0.623949D+01
      5  -0.159740D+02  0.770119D+02  0.102688D+02  0.365901D+02 -0.252231D+01
      6   0.681265D+02  0.970822D+01  0.100395D+02  0.492725D+01  0.754062D+01
               221           222           223           224           225 
      1   0.670784D+00 -0.391738D+01 -0.350166D+01 -0.407113D+01 -0.344552D+01
      2  -0.276737D+01 -0.216483D+01 -0.772686D+01 -0.412496D+01 -0.907012D+01
      3   0.209658D+01  0.608221D+01  0.112285D+02  0.819609D+01  0.125156D+02
      4   0.174693D+01  0.195185D+01  0.153817D+00  0.451212D+00  0.109568D+01
      5   0.693585D+01  0.130478D-02  0.113899D+02  0.630620D+00  0.142615D+02
      6  -0.801319D+00  0.872820D+01  0.153562D+01  0.648765D+01  0.831158D+01
               226           227           228           229           230 
      1  -0.752606D+01  0.112175D+01  0.146209D+02  0.492355D+01  0.543422D+01
      2  -0.667121D+01 -0.209561D+01  0.250126D+01 -0.104220D+02 -0.248724D+02
      3   0.141973D+02  0.973853D+00 -0.171221D+02  0.549843D+01  0.194382D+02
      4   0.199955D+02 -0.916776D+01 -0.374304D+01 -0.493491D+01 -0.131745D+02
      5   0.451652D+02 -0.924470D+01 -0.108489D+01 -0.109240D+02 -0.188665D+02
      6  -0.165735D+02 -0.363202D+02  0.629913D+01 -0.782358D+01 -0.114070D+02
               231           232           233           234           235 
      1  -0.115572D+02  0.255006D+01 -0.143348D+02 -0.374851D+00  0.209633D+02
      2  -0.375822D+02  0.393759D+01 -0.160392D+02 -0.911640D+01 -0.516115D+01
      3   0.491394D+02 -0.648765D+01  0.303741D+02  0.949125D+01 -0.158022D+02
      4   0.103828D+01  0.286934D+00 -0.147623D+01 -0.682226D+01 -0.251242D+02
      5  -0.121666D+01  0.290444D+01 -0.563217D+00 -0.123480D+02 -0.449824D+02
      6   0.783837D+01 -0.275124D+01 -0.221205D+02  0.468865D+02  0.180933D+02
               236           237           238           239           240 
      1  -0.346749D+01  0.352773D+01 -0.136440D+01  0.162922D+01  0.195357D+00
      2  -0.211348D+01  0.111127D+02 -0.188186D+01  0.450277D+01  0.617998D+01
      3   0.558097D+01 -0.146404D+02  0.324626D+01 -0.613200D+01 -0.637534D+01
      4   0.108630D+02  0.648904D+01  0.718515D+01 -0.423720D+01 -0.272705D+01
      5   0.128705D+02  0.143338D+02  0.540680D+01 -0.632018D+01 -0.331550D+01
      6  -0.105645D+02 -0.138596D+02 -0.709680D+01  0.814638D+01  0.198086D+01
               241           242           243           244           245 
      1   0.355660D+01  0.195186D+01  0.152085D+01  0.119595D+01 -0.247477D+01
      2   0.331160D+01 -0.112326D+01 -0.123822D+01  0.541239D+01  0.922174D+01
      3  -0.686820D+01 -0.828598D+00 -0.282622D+00 -0.660834D+01 -0.674697D+01
      4  -0.139786D+00 -0.260957D+00 -0.354527D+01  0.546734D+01  0.117113D+02
      5   0.576604D+01 -0.167907D+01 -0.691822D+01  0.374024D+01  0.117185D+02
      6  -0.313095D+01  0.148740D+01 -0.459439D+01  0.128062D+02  0.191489D+02
               246           247           248           249           250 
      1  -0.552121D+01 -0.333372D+01 -0.154969D+02 -0.995641D+01 -0.224958D+01
      2  -0.404079D+01  0.841014D+01  0.362580D+02  0.510275D+01 -0.209214D+01
      3   0.956199D+01 -0.507642D+01 -0.207612D+02  0.485366D+01  0.434172D+01
      4   0.449716D+01  0.904045D+01  0.120084D+02  0.319400D+01  0.820974D+00
      5   0.570904D+01  0.878806D+01  0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01  0.111899D+02  0.532587D+02  0.209295D+02  0.303201D+01
               251           252           253           254           255 
      1  -0.381038D+01 -0.562758D+01 -0.219054D+02  0.243286D+02 -0.577334D+02
      2  -0.254196D+00  0.338005D+01  0.201863D+02 -0.357588D+02  0.542033D+02
      3   0.406457D+01  0.224753D+01  0.171917D+01  0.114302D+02  0.353015D+01
      4   0.128400D+01  0.385317D+01 -0.130076D+02  0.718234D+01 -0.544147D+01
      5   0.180071D+01  0.586799D+01 -0.392170D+02  0.184318D+02 -0.180692D+02
      6   0.180023D+02  0.653881D+01 -0.155335D+02  0.583732D+02 -0.645219D+02
               256           257           258           259           260 
      1   0.766196D+01 -0.618445D+01  0.305853D+02 -0.123506D+02  0.261156D+02
      2  -0.634768D+01  0.162812D+02 -0.178065D+02  0.122299D+02 -0.236352D+02
      3  -0.131428D+01 -0.100967D+02 -0.127788D+02  0.120763D+00 -0.248047D+01
      4   0.224055D+01 -0.225217D+01  0.284772D+01  0.186471D+01  0.101587D+02
      5   0.154641D+02  0.324768D+02  0.813008D+01 -0.163301D+02  0.972478D+00
      6   0.104016D+02 -0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03
               261           262           263           264           265 
      1  -0.206675D+02  0.437552D+02 -0.175005D+02  0.310030D+02 -0.355679D+01
      2   0.648700D+02 -0.306549D+02  0.237511D+02 -0.449851D+02  0.343813D+01
      3  -0.442024D+02 -0.131002D+02 -0.625067D+01  0.139822D+02  0.118659D+00
      4  -0.769988D+01  0.108602D+02 -0.332947D+01  0.997522D+01  0.646360D+01
      5  -0.756024D+01  0.349512D+02 -0.115373D+02  0.297116D+02 -0.410905D+01
      6  -0.111933D+03  0.191714D+02 -0.147684D+02  0.531781D+02  0.272564D+01
               266           267           268           269           270 
      1   0.360595D+01 -0.181964D+01 -0.120292D+01 -0.118146D+01  0.328450D+01
      2  -0.448580D+01  0.181555D+01 -0.536252D+01  0.324995D+01 -0.143788D+02
      3   0.879852D+00  0.408595D-02  0.656545D+01 -0.206849D+01  0.110943D+02
      4  -0.824653D+00  0.247083D+01 -0.807452D+00  0.165292D+00  0.304672D+01
      5   0.252258D+01 -0.295152D+01  0.944844D+01  0.177456D+01  0.748367D+01
      6   0.601984D+01  0.153091D+02  0.505508D+01 -0.402823D+02  0.216053D+02
               271           272           273           274           275 
      1   0.150654D+02 -0.356384D+01  0.344601D+01  0.725364D+01 -0.847471D+02
      2   0.501784D+01  0.487852D+01 -0.366699D+01 -0.939476D+01  0.822490D+02
      3  -0.200833D+02 -0.131468D+01  0.220986D+00  0.214112D+01  0.249811D+01
      4   0.464065D+01  0.174711D+02  0.274362D+02 -0.938949D+01 -0.351959D+02
      5  -0.142947D+01  0.181440D+02 -0.173859D+01  0.140304D+02  0.154947D+02
      6   0.203880D+02 -0.519887D+02  0.176273D+02  0.392646D+02 -0.467524D+03
               276           277           278           279           280 
      1   0.932322D+02  0.478281D+00 -0.109836D+02  0.235662D+02 -0.102888D+01
      2  -0.956937D+02  0.264660D+01 -0.150653D+02  0.306496D+02  0.249457D+01
      3   0.246153D+01 -0.312488D+01  0.260489D+02 -0.542158D+02 -0.146568D+01
      4   0.158605D+02  0.328534D+02  0.868095D+01  0.386181D+01  0.150791D+01
      5  -0.197164D+02 -0.208210D+02  0.268928D+02 -0.279012D+01 -0.384360D+00
      6   0.362448D+03  0.216077D+01 -0.151831D+03  0.240973D+02  0.593736D+01
               281           282           283           284           285 
      1   0.701566D+00 -0.106528D+02 -0.499788D+00 -0.202948D+02 -0.105421D+02
      2   0.705323D+01  0.260789D+01  0.165224D+01  0.572498D+02  0.301274D+02
      3  -0.775480D+01  0.804496D+01 -0.115245D+01 -0.369550D+02 -0.195853D+02
      4   0.752207D+01  0.576320D+01  0.690234D+01  0.381668D+01 -0.206165D+01
      5   0.114310D+02  0.174536D+01  0.328081D+01  0.114492D+02  0.317845D+00
      6  -0.406084D+02 -0.856480D+01 -0.116168D+01 -0.227059D+02  0.253389D+02
               286           287           288           289           290 
      1  -0.544843D+00 -0.445351D+01 -0.143795D+02  0.139323D+02 -0.185376D+01
      2   0.900565D+00  0.196692D+02  0.153409D+02  0.496629D+01  0.156165D+01
      3  -0.355722D+00 -0.152157D+02 -0.961363D+00 -0.188986D+02  0.292119D+00
      4   0.241786D+01  0.408223D+01  0.892459D+00  0.130215D+01  0.673944D+01
      5   0.236087D+01 -0.203827D+01  0.150386D+01  0.112631D+01 -0.809073D+01
      6  -0.150629D+01  0.618409D+02  0.734770D+01  0.979112D+01  0.181904D+02
               291           292           293           294           295 
      1   0.133630D+02 -0.995345D+00  0.381675D+02 -0.175280D+02  0.419116D+01
      2  -0.944297D+01  0.656727D+01 -0.871981D+02  0.817042D+02 -0.818973D+01
      3  -0.392002D+01 -0.557193D+01  0.490306D+02 -0.641762D+02  0.399858D+01
      4   0.783422D+01 -0.170152D+02  0.230290D+02 -0.293686D+01 -0.130713D+02
      5   0.484764D+01 -0.228130D+01 -0.107629D+02  0.169926D+01  0.225385D+02
      6   0.185028D+02 -0.107664D+02  0.217729D+03 -0.740102D+02  0.101855D+02
               296           297           298           299           300 
      1  -0.311589D+02  0.993775D+01 -0.278190D+01 -0.754656D+01 -0.392461D+01
      2   0.629060D+02 -0.532087D+02  0.392076D+02  0.962451D+01 -0.502241D+00
      3  -0.317471D+02  0.432710D+02 -0.364257D+02 -0.207795D+01  0.442685D+01
      4  -0.163504D+02  0.209731D+01 -0.703731D+01  0.896967D+02 -0.213720D+02
      5  -0.224323D+02 -0.320314D+01  0.331559D+00 -0.310474D+02  0.727603D+01
      6   0.283377D+02  0.804756D+02 -0.356085D+02 -0.104329D+02 -0.133123D+02
               301           302           303           304           305 
      1   0.124470D+01 -0.354297D+02  0.470988D+02 -0.878847D+01 -0.961263D+00
      2  -0.115049D+01  0.638675D+02 -0.422080D+02 -0.424725D+00  0.723302D+02
      3  -0.942094D-01 -0.284378D+02 -0.489077D+01  0.921320D+01 -0.713689D+02
      4   0.377481D+02 -0.100982D+02  0.497693D+01  0.288821D+02  0.133950D+02
      5  -0.110583D+02  0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01
      6   0.115027D+02 -0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02
               306           307           308           309           310 
      1  -0.293523D+02  0.722208D+00  0.276998D+01  0.661918D+00  0.200997D+01
      2   0.340256D+02 -0.339378D+01 -0.522796D+01  0.140127D+01 -0.695159D+01
      3  -0.467335D+01  0.267157D+01  0.245798D+01 -0.206319D+01  0.494162D+01
      4  -0.717633D+01  0.398392D+00 -0.962582D+01  0.239536D+01  0.881681D+01
      5   0.586233D+01 -0.513149D-01  0.896530D+00 -0.724603D-01 -0.122607D+01
      6  -0.146075D+03  0.319749D+01  0.148985D+02 -0.249093D+00  0.108997D+01
               311           312           313           314           315 
      1  -0.596069D+02  0.212881D+01  0.994164D-01 -0.935683D+01 -0.523733D+01
      2   0.158392D+03 -0.727342D+01 -0.781903D+00  0.374930D+02  0.762598D+01
      3  -0.987848D+02  0.514461D+01  0.682487D+00 -0.281362D+02 -0.238865D+01
      4  -0.990304D+01 -0.335913D+00  0.163436D+01 -0.221796D+00 -0.997698D+00
      5   0.250338D+01 -0.552242D-01  0.155904D+01 -0.142850D+01  0.407616D+00
      6  -0.469858D+02  0.604885D+00 -0.106669D+01  0.130271D+02 -0.686806D+01
               316           317           318           319           320 
      1  -0.349226D+01 -0.537346D+01  0.107221D+02 -0.823253D+00  0.329696D+02
      2  -0.696484D+01 -0.469292D+01 -0.479330D+01  0.902895D+01 -0.150363D+03
      3   0.104571D+02  0.100664D+02 -0.592883D+01 -0.820570D+01  0.117394D+03
      4  -0.102736D+02  0.409644D+02 -0.445923D+02  0.684886D+01 -0.822071D+01
      5   0.113173D+02 -0.415726D+02  0.549977D+02 -0.134153D+02 -0.114733D+02
      6  -0.577314D+02  0.224731D+02  0.109284D+01  0.541942D+01  0.387885D+02
               321           322           323           324           325 
      1   0.301646D+02  0.723345D+01  0.388580D+02  0.661130D+01  0.102957D+01
      2   0.620114D+02  0.391290D+01 -0.158059D+03  0.239326D+02  0.775308D+00
      3  -0.921761D+02 -0.111464D+02  0.119201D+03 -0.305439D+02 -0.180488D+01
      4   0.225832D+01 -0.431600D+02 -0.327144D+01  0.744033D+01  0.402493D+00
      5  -0.402048D+01  0.361985D+02 -0.170120D+02 -0.705680D+01 -0.212325D+00
      6   0.207838D+03  0.677397D+01  0.194177D+03  0.502877D+02  0.581002D+01
               326           327           328           329           330 
      1   0.435554D+01 -0.658410D+01  0.285510D+01 -0.321646D+02  0.332173D+02
      2   0.243972D+01  0.433729D+00 -0.161510D+01  0.202888D+02 -0.172853D+02
      3  -0.679526D+01  0.615037D+01 -0.123999D+01  0.118758D+02 -0.159319D+02
      4  -0.290743D+01  0.569395D+01  0.500963D+01 -0.536691D+01  0.420312D+01
      5   0.456905D+01 -0.591303D+01 -0.306627D+01  0.833902D+01 -0.509966D+01
      6   0.291861D+01 -0.105667D+02  0.597967D+01 -0.842632D+02  0.615680D+02
               331           332           333           334           335 
      1  -0.459386D+01  0.427008D+02 -0.604244D+02  0.569359D+01  0.527854D+01
      2  -0.919137D+00 -0.259059D+01 -0.111645D+02 -0.261930D+02 -0.220033D+02
      3   0.551300D+01 -0.401102D+02  0.715889D+02  0.204994D+02  0.167247D+02
      4  -0.478596D+01  0.599606D+01 -0.804952D+01 -0.177253D+01  0.199158D+02
      5   0.780319D+01 -0.921061D+01  0.125741D+02  0.678516D+01 -0.451724D+02
      6  -0.103054D+02  0.909745D+02 -0.115301D+03 -0.390043D+02  0.828140D+02
               336           337           338           339           340 
      1   0.113916D+02  0.471690D+01 -0.395297D+02 -0.151758D+02 -0.214412D+00
      2   0.760347D+01 -0.146350D+02  0.171794D+03 -0.117792D+03  0.556356D+01
      3  -0.189951D+02  0.991807D+01 -0.132264D+03  0.132968D+03 -0.534915D+01
      4  -0.358547D+02 -0.177311D+02  0.863876D+00 -0.767205D+01 -0.962102D+00
      5   0.642103D+02  0.324124D+02  0.427133D+02  0.827603D+01  0.129628D+02
      6   0.130982D+02 -0.487515D+01 -0.325351D+03 -0.179800D+03 -0.812476D+01
               341           342           343           344           345 
      1   0.753275D+02  0.380337D+01  0.104269D+01 -0.643688D-01 -0.372272D+01
      2  -0.894113D+02  0.183173D+01 -0.624201D+00  0.588579D+00 -0.247436D+01
      3   0.140838D+02 -0.563509D+01 -0.418491D+00 -0.524210D+00  0.619709D+01
      4  -0.584544D+01  0.582040D+00  0.686825D+00 -0.277170D+01  0.540507D+01
      5  -0.190788D+02 -0.177676D+01 -0.148114D+01  0.117552D+02 -0.668222D+01
      6   0.197350D+03  0.277575D+02  0.896982D+01 -0.169105D+02 -0.161640D+00
               346           347           348           349           350 
      1  -0.295569D+00 -0.322320D+01 -0.469138D+01 -0.655332D+00 -0.884902D+00
      2  -0.156710D+01 -0.722229D+01 -0.193846D+02 -0.307378D+01 -0.635669D+01
      3   0.186267D+01  0.104455D+02  0.240760D+02  0.372911D+01  0.724159D+01
      4   0.174518D+01  0.599342D+00  0.131459D+01 -0.430878D-01  0.416971D+00
      5   0.123270D+01  0.321223D+00  0.196282D+01  0.611740D+01 -0.201793D+01
      6   0.105677D+01  0.333142D+01  0.324303D+01 -0.137356D+01  0.205163D+02
               351 
      1  -0.181729D+02
      2  -0.435385D+02
      3   0.617115D+02
      4   0.193702D+00
      5   0.578697D+01
      6  -0.832839D+01
 Leave Link  716 at Mon Sep  6 21:56:08 2021, MaxMem=  8589934592 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.151464D+03 -0.123055D+02  0.000000D+00
      2  -0.123055D+02  0.377651D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.398724D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.515403D+02 -0.565564D+03  0.000000D+00
      2   0.401359D+02 -0.177318D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.738395D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.238054D+03
      2   0.000000D+00  0.000000D+00  0.263136D+03
      3   0.000000D+00  0.000000D+00 -0.250816D+02
      4   0.000000D+00  0.000000D+00 -0.710630D+02
      5  -0.668959D+02 -0.573877D+02  0.000000D+00
      6  -0.972494D+02  0.743132D+03  0.000000D+00
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.241224D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00 -0.353871D-05  0.823797D+01  0.000000D+00  0.184916D-04
      3  -0.241224D+01  0.823797D+01  0.000000D+00  0.670034D+00 -0.547855D+01
                 6             7             8             9            10 
      1   0.670034D+00  0.331768D+00  0.109595D+02  0.000000D+00 -0.149788D+00
      2  -0.547855D+01  0.109595D+02  0.615923D+03  0.000000D+00 -0.115609D+02
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.432398D+01  0.617168D+00
                11            12            13            14            15 
      1  -0.115609D+02  0.617168D+00  0.839510D+00  0.632176D+01  0.125673D+01
      2  -0.117504D+02 -0.241762D+01  0.632176D+01  0.555676D+03 -0.442917D+01
      3  -0.241762D+01 -0.135444D+02  0.125673D+01 -0.442917D+01 -0.163065D+02
                16            17            18            19            20 
      1  -0.616530D+00  0.806219D+01 -0.151160D+01  0.103227D+01  0.117054D+02
      2   0.806219D+01  0.311228D+03 -0.791451D+01  0.117054D+02  0.164807D+02
      3  -0.151160D+01 -0.791451D+01  0.293372D+02 -0.214170D+01  0.326672D+01
                21            22            23            24            25 
      1  -0.214170D+01 -0.130527D+01  0.174511D+02  0.682585D+01 -0.102355D+01
      2   0.326672D+01  0.174511D+02  0.461117D+03 -0.760250D+02 -0.528558D+01
      3   0.182021D+02  0.682585D+01 -0.760250D+02 -0.684807D+02  0.397084D+01
                26            27            28            29            30 
      1  -0.528558D+01  0.397084D+01 -0.103227D+01 -0.117054D+02 -0.214170D+01
      2  -0.748099D+03 -0.156218D+01 -0.117054D+02 -0.164807D+02  0.326672D+01
      3  -0.156218D+01 -0.321083D+02 -0.214170D+01  0.326672D+01 -0.182021D+02
                31            32            33            34            35 
      1   0.130527D+01 -0.174511D+02  0.682585D+01 -0.102355D+01 -0.528558D+01
      2  -0.174511D+02 -0.461117D+03 -0.760250D+02 -0.528558D+01 -0.748099D+03
      3   0.682585D+01 -0.760250D+02  0.684807D+02 -0.397084D+01  0.156218D+01
                36            37            38            39            40 
      1  -0.397084D+01  0.149788D+00  0.115609D+02  0.617167D+00 -0.839510D+00
      2   0.156218D+01  0.115609D+02  0.117504D+02 -0.241762D+01 -0.632176D+01
      3  -0.321083D+02  0.617167D+00 -0.241762D+01  0.135444D+02  0.125673D+01
                41            42            43            44            45 
      1  -0.632176D+01  0.125673D+01 -0.616530D+00  0.806219D+01  0.151160D+01
      2  -0.555676D+03 -0.442917D+01  0.806219D+01  0.311228D+03  0.791451D+01
      3  -0.442917D+01  0.163065D+02  0.151160D+01  0.791451D+01  0.293372D+02
                46            47            48            49            50 
      1  -0.114934D+01  0.496644D+01  0.819228D+01 -0.428732D+01 -0.932382D+00
      2   0.496644D+01 -0.358375D+02  0.450365D-01 -0.932382D+00  0.176005D+03
      3   0.819228D+01  0.450365D-01  0.560609D+01  0.283360D+01 -0.724505D+01
                51            52            53            54            55 
      1   0.283360D+01  0.111457D+01 -0.408414D+01  0.139100D+01  0.200905D+00
      2  -0.724505D+01 -0.408414D+01  0.476658D+02  0.600730D+01 -0.216873D+01
      3  -0.373589D+02  0.139100D+01  0.600730D+01 -0.596276D+01 -0.996010D+00
                56            57            58            59            60 
      1  -0.216873D+01 -0.996010D+00 -0.344704D-02 -0.304902D+00  0.241940D+00
      2   0.752128D+01  0.209246D+00 -0.304902D+00 -0.391197D+01  0.121357D+01
      3   0.209246D+00 -0.186975D+01  0.241940D+00  0.121357D+01 -0.231008D+01
                61            62            63            64            65 
      1   0.572936D+00 -0.586437D-01 -0.558284D+00 -0.171941D+01  0.661212D+01
      2  -0.586437D-01  0.865816D+01 -0.401944D+00  0.661212D+01 -0.122659D+02
      3  -0.558284D+00 -0.401944D+00  0.751159D+01  0.700232D+01 -0.257627D-01
                66            67            68            69            70 
      1   0.700232D+01  0.208570D+01  0.137702D+01 -0.281017D+01  0.447523D+01
      2  -0.257627D-01  0.137702D+01 -0.395536D+02  0.187847D+02 -0.298681D+00
      3   0.117097D+01 -0.281017D+01  0.187847D+02  0.370209D+02  0.172932D+01
                71            72            73            74            75 
      1  -0.298681D+00  0.172932D+01  0.106331D+00 -0.433807D+00 -0.869765D+00
      2   0.931072D+02 -0.342132D+01 -0.433807D+00  0.201563D+01 -0.829554D+00
      3  -0.342132D+01 -0.102923D+02 -0.869765D+00 -0.829554D+00 -0.131686D+01
                76            77            78            79            80 
      1   0.269329D+00 -0.318774D+00 -0.492558D+00  0.507139D+00 -0.722642D+00
      2  -0.318774D+00  0.183087D+02  0.474593D+01 -0.722642D+00  0.103198D+02
      3  -0.492558D+00  0.474593D+01  0.486686D+01 -0.114014D+01  0.790531D+01
                81            82            83            84            85 
      1  -0.114014D+01 -0.111688D+01  0.926540D+01  0.230935D+01  0.429181D+01
      2   0.790531D+01  0.926540D+01  0.678943D+01 -0.169745D+01 -0.176116D+01
      3   0.120866D+02  0.230935D+01 -0.169745D+01 -0.255453D+01 -0.187752D+01
                86            87            88            89            90 
      1  -0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00 -0.271267D+01
      2   0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02  0.264216D+02
      3   0.226594D+02  0.218171D+02 -0.271267D+01  0.264216D+02  0.197525D+02
                91            92            93            94            95 
      1   0.124846D+00 -0.495531D+00 -0.374677D+00  0.503604D+00 -0.643326D+00
      2  -0.495531D+00 -0.545703D+01 -0.173998D+00 -0.643326D+00  0.238055D+02
      3  -0.374677D+00 -0.173998D+00  0.783489D+00  0.884434D-01 -0.244457D+00
                96            97            98            99           100 
      1   0.884434D-01 -0.664836D-01  0.782368D-01 -0.153561D+00  0.590544D+00
      2  -0.244457D+00  0.782368D-01 -0.332829D+01  0.164054D+01  0.155910D+01
      3  -0.119898D+01 -0.153561D+00  0.164054D+01  0.827627D+00 -0.228588D+01
               101           102           103           104           105 
      1   0.155910D+01 -0.228588D+01 -0.221252D+01  0.253272D+01  0.119027D+01
      2  -0.126417D+02  0.107621D+01  0.253272D+01 -0.471074D+02 -0.249523D+02
      3   0.107621D+01  0.676105D+01  0.119027D+01 -0.249523D+02  0.696037D+00
               106           107           108           109           110 
      1   0.333931D-01  0.430509D+01  0.929153D+00  0.533804D+00  0.193757D+01
      2   0.430509D+01  0.911715D+02 -0.240612D+02  0.193757D+01  0.205529D+02
      3   0.929153D+00 -0.240612D+02 -0.145594D+02 -0.384727D+01  0.160649D+01
               111           112           113           114           115 
      1  -0.384727D+01  0.116018D+01 -0.102922D+02 -0.516897D+01 -0.231038D+01
      2   0.160649D+01 -0.102922D+02  0.498026D+02  0.755298D+02 -0.186706D+01
      3   0.225985D+00 -0.516897D+01  0.755298D+02  0.708352D+02  0.119768D+01
               116           117           118           119           120 
      1  -0.186706D+01  0.119768D+01  0.788425D-01 -0.190201D+01 -0.110192D-02
      2  -0.105984D+03  0.548149D+01 -0.190201D+01  0.183223D+02 -0.695118D+00
      3   0.548149D+01 -0.428441D+01 -0.110192D-02 -0.695118D+00 -0.610128D+01
               121           122           123           124           125 
      1   0.477718D+00  0.118242D+01 -0.474715D-01 -0.195214D+00 -0.795789D+00
      2   0.118242D+01  0.554475D+02 -0.673536D+01 -0.795789D+00  0.271759D+01
      3  -0.474715D-01 -0.673536D+01  0.383102D+01 -0.121756D+00  0.805497D+01
               126           127           128           129           130 
      1  -0.121756D+00 -0.876218D+01  0.337358D+01  0.563860D+01  0.230459D+01
      2   0.805497D+01  0.337358D+01 -0.253579D+02 -0.138088D+02  0.619687D+00
      3  -0.163373D+01  0.563860D+01 -0.138088D+02 -0.169522D+02 -0.253147D+01
               131           132           133           134           135 
      1   0.619687D+00 -0.253147D+01  0.166305D+01 -0.438657D+01 -0.458803D+01
      2   0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02  0.100192D+02
      3   0.709305D+01  0.569196D+01 -0.458803D+01  0.100192D+02  0.275038D+02
               136           137           138           139           140 
      1   0.802994D+01 -0.278893D+01 -0.679470D+01 -0.738248D+00  0.122745D+01
      2  -0.278893D+01  0.100861D+02  0.745100D+01  0.122745D+01 -0.564893D+01
      3  -0.679470D+01  0.745100D+01  0.148292D+02  0.333270D+00 -0.690648D+00
               141           142           143           144           145 
      1   0.333270D+00 -0.305325D+00  0.912386D+00  0.163256D+01  0.621579D+01
      2  -0.690648D+00  0.912386D+00 -0.173233D+02 -0.230628D+01 -0.207631D+01
      3   0.192144D+01  0.163256D+01 -0.230628D+01 -0.648609D+01 -0.148302D-01
               146           147           148           149           150 
      1  -0.207631D+01 -0.148302D-01 -0.121193D+01 -0.311233D+01 -0.322792D-01
      2   0.136424D+02  0.273806D+01 -0.311233D+01 -0.257217D+02 -0.711342D+00
      3   0.273806D+01 -0.340130D+01 -0.322792D-01 -0.711342D+00  0.893612D+01
               151           152           153           154           155 
      1  -0.256817D+00  0.104542D+00 -0.933560D+00  0.614139D+00  0.175639D+01
      2   0.104542D+00 -0.176084D+02  0.321230D+01  0.175639D+01  0.213339D+01
      3  -0.933560D+00  0.321230D+01 -0.823220D+01 -0.583309D+00 -0.117925D+01
               156           157           158           159           160 
      1  -0.583309D+00  0.116530D+01  0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01  0.176480D+01  0.938141D+01 -0.275945D+01 -0.206496D+00
      3   0.232971D+01 -0.347172D+00 -0.275945D+01  0.209506D+01  0.744201D+00
               161           162           163           164           165 
      1  -0.206496D+00  0.744201D+00 -0.654690D+01  0.173411D+01 -0.150533D+01
      2   0.189443D+01  0.144545D+01  0.173411D+01 -0.222288D+01  0.649999D+00
      3   0.144545D+01  0.559631D-01 -0.150533D+01  0.649999D+00 -0.334891D+01
               166           167           168           169           170 
      1   0.786346D+00 -0.897438D+00  0.418208D+00 -0.501052D-01 -0.449080D-01
      2  -0.897438D+00  0.113647D+01 -0.519587D+00 -0.449080D-01  0.118520D+01
      3   0.418208D+00 -0.519587D+00 -0.100271D+01 -0.100022D+01  0.268903D+00
               171           172           173           174           175 
      1  -0.100022D+01 -0.713496D+01 -0.744664D+00  0.195607D+01  0.149113D+00
      2   0.268903D+00 -0.744664D+00 -0.691706D+01 -0.128247D+01  0.178128D+01
      3   0.277350D+00  0.195607D+01 -0.128247D+01  0.528998D+01 -0.600184D+00
               176           177           178           179           180 
      1   0.178128D+01 -0.600184D+00  0.603034D+00 -0.448334D+00  0.247700D+01
      2   0.984042D+01  0.162289D+01 -0.448334D+00 -0.307180D+01 -0.634857D+01
      3   0.162289D+01 -0.937334D+01  0.247700D+01 -0.634857D+01  0.305420D+01
               181           182           183           184           185 
      1   0.789048D+01  0.102800D+01 -0.309226D+01 -0.130890D+00  0.759502D+00
      2   0.102800D+01  0.225052D+01 -0.277640D+00  0.759502D+00  0.211745D+00
      3  -0.309226D+01 -0.277640D+00  0.334482D+01 -0.395079D-01 -0.719368D+00
               186           187           188           189           190 
      1  -0.395079D-01 -0.723146D+00 -0.958106D-01  0.122898D+01 -0.229032D+00
      2  -0.719368D+00 -0.958106D-01  0.415538D+00  0.925096D+00  0.900742D+00
      3   0.766287D+00  0.122898D+01  0.925096D+00 -0.109272D+01 -0.200284D+01
               191           192           193           194           195 
      1   0.900742D+00 -0.200284D+01  0.547717D+00 -0.711286D+00  0.423970D+00
      2  -0.210525D+00  0.122594D+01 -0.711286D+00  0.207751D+01 -0.387828D+01
      3   0.122594D+01 -0.443159D+01  0.423970D+00 -0.387828D+01  0.661964D+01
               196           197           198           199           200 
      1  -0.886668D+00  0.202274D+00 -0.137209D+01  0.713496D+01  0.744664D+00
      2   0.202274D+00 -0.773895D+01  0.458779D+01  0.744664D+00  0.691706D+01
      3  -0.137209D+01  0.458779D+01 -0.135930D+02  0.195607D+01 -0.128247D+01
               201           202           203           204           205 
      1   0.195607D+01 -0.149113D+00 -0.178128D+01 -0.600184D+00  0.603034D+00
      2  -0.128247D+01 -0.178128D+01 -0.984042D+01  0.162289D+01 -0.448334D+00
      3  -0.528998D+01 -0.600184D+00  0.162289D+01  0.937334D+01 -0.247700D+01
               206           207           208           209           210 
      1  -0.448334D+00 -0.247700D+01  0.229032D+00 -0.900742D+00 -0.200284D+01
      2  -0.307180D+01  0.634857D+01 -0.900742D+00  0.210525D+00  0.122594D+01
      3   0.634857D+01  0.305420D+01 -0.200284D+01  0.122594D+01  0.443159D+01
               211           212           213           214           215 
      1  -0.547717D+00  0.711286D+00  0.423970D+00 -0.886668D+00  0.202274D+00
      2   0.711286D+00 -0.207751D+01 -0.387828D+01  0.202274D+00 -0.773895D+01
      3   0.423970D+00 -0.387828D+01 -0.661964D+01  0.137209D+01 -0.458779D+01
               216           217           218           219           220 
      1   0.137209D+01 -0.789048D+01 -0.102800D+01 -0.309226D+01  0.130890D+00
      2  -0.458779D+01 -0.102800D+01 -0.225052D+01 -0.277640D+00 -0.759502D+00
      3  -0.135930D+02 -0.309226D+01 -0.277640D+00 -0.334482D+01 -0.395079D-01
               221           222           223           224           225 
      1  -0.759502D+00 -0.395079D-01 -0.723146D+00 -0.958106D-01 -0.122898D+01
      2  -0.211745D+00 -0.719368D+00 -0.958106D-01  0.415539D+00 -0.925096D+00
      3  -0.719368D+00 -0.766287D+00 -0.122898D+01 -0.925096D+00 -0.109272D+01
               226           227           228           229           230 
      1  -0.621579D+01  0.207631D+01 -0.148300D-01  0.121193D+01  0.311233D+01
      2   0.207631D+01 -0.136424D+02  0.273806D+01  0.311233D+01  0.257217D+02
      3  -0.148300D-01  0.273806D+01  0.340130D+01 -0.322791D-01 -0.711341D+00
               231           232           233           234           235 
      1  -0.322791D-01 -0.256817D+00  0.104542D+00  0.933561D+00  0.654690D+01
      2  -0.711341D+00  0.104542D+00 -0.176084D+02 -0.321230D+01 -0.173411D+01
      3  -0.893612D+01  0.933561D+00 -0.321230D+01 -0.823220D+01 -0.150533D+01
               236           237           238           239           240 
      1  -0.173411D+01 -0.150533D+01 -0.786346D+00  0.897438D+00  0.418208D+00
      2   0.222288D+01  0.649999D+00  0.897438D+00 -0.113647D+01 -0.519587D+00
      3   0.649999D+00  0.334891D+01  0.418208D+00 -0.519587D+00  0.100271D+01
               241           242           243           244           245 
      1  -0.501052D-01 -0.449081D-01  0.100022D+01 -0.614139D+00 -0.175639D+01
      2  -0.449081D-01  0.118520D+01 -0.268903D+00 -0.175639D+01 -0.213339D+01
      3   0.100022D+01 -0.268903D+00  0.277350D+00 -0.583309D+00 -0.117925D+01
               246           247           248           249           250 
      1  -0.583309D+00 -0.116530D+01 -0.176480D+01 -0.347172D+00 -0.101826D+00
      2  -0.117925D+01 -0.176480D+01 -0.938141D+01 -0.275945D+01 -0.206496D+00
      3  -0.232971D+01 -0.347172D+00 -0.275945D+01 -0.209506D+01 -0.744201D+00
               251           252           253           254           255 
      1  -0.206496D+00 -0.744201D+00  0.876218D+01 -0.337358D+01  0.563860D+01
      2   0.189443D+01 -0.144545D+01 -0.337358D+01  0.253579D+02 -0.138088D+02
      3  -0.144545D+01  0.559630D-01  0.563860D+01 -0.138088D+02  0.169522D+02
               256           257           258           259           260 
      1  -0.230459D+01 -0.619687D+00 -0.253148D+01  0.166305D+01 -0.438657D+01
      2  -0.619687D+00 -0.154968D+03  0.709305D+01 -0.438657D+01  0.521902D+02
      3  -0.253148D+01  0.709305D+01 -0.569196D+01  0.458803D+01 -0.100192D+02
               261           262           263           264           265 
      1   0.458803D+01 -0.802994D+01  0.278893D+01 -0.679470D+01  0.738248D+00
      2  -0.100192D+02  0.278893D+01 -0.100861D+02  0.745100D+01 -0.122745D+01
      3   0.275038D+02 -0.679470D+01  0.745100D+01 -0.148292D+02  0.333270D+00
               266           267           268           269           270 
      1  -0.122745D+01  0.333270D+00 -0.305325D+00  0.912386D+00 -0.163256D+01
      2   0.564893D+01 -0.690648D+00  0.912386D+00 -0.173233D+02  0.230628D+01
      3  -0.690648D+00 -0.192144D+01 -0.163256D+01  0.230628D+01 -0.648609D+01
               271           272           273           274           275 
      1  -0.533804D+00 -0.193757D+01 -0.384727D+01 -0.116018D+01  0.102922D+02
      2  -0.193757D+01 -0.205529D+02  0.160649D+01  0.102922D+02 -0.498026D+02
      3  -0.384727D+01  0.160649D+01 -0.225986D+00 -0.516897D+01  0.755298D+02
               276           277           278           279           280 
      1  -0.516897D+01 -0.231038D+01 -0.186706D+01 -0.119768D+01 -0.788425D-01
      2   0.755298D+02 -0.186706D+01 -0.105984D+03 -0.548149D+01  0.190201D+01
      3  -0.708352D+02 -0.119768D+01 -0.548149D+01 -0.428441D+01 -0.110196D-02
               281           282           283           284           285 
      1   0.190201D+01 -0.110196D-02 -0.477718D+00 -0.118242D+01 -0.474715D-01
      2  -0.183223D+02 -0.695118D+00 -0.118242D+01 -0.554475D+02 -0.673536D+01
      3  -0.695118D+00  0.610128D+01 -0.474715D-01 -0.673536D+01 -0.383102D+01
               286           287           288           289           290 
      1  -0.195214D+00 -0.795789D+00  0.121756D+00 -0.590545D+00 -0.155910D+01
      2  -0.795789D+00  0.271759D+01 -0.805497D+01 -0.155910D+01  0.126417D+02
      3   0.121756D+00 -0.805497D+01 -0.163373D+01 -0.228588D+01  0.107621D+01
               291           292           293           294           295 
      1  -0.228588D+01  0.221252D+01 -0.253272D+01  0.119027D+01  0.333929D-01
      2   0.107621D+01 -0.253272D+01  0.471074D+02 -0.249523D+02  0.430509D+01
      3  -0.676105D+01  0.119027D+01 -0.249523D+02 -0.696037D+00 -0.929153D+00
               296           297           298           299           300 
      1   0.430509D+01 -0.929153D+00  0.111688D+01 -0.926540D+01  0.230935D+01
      2   0.911715D+02  0.240612D+02 -0.926540D+01 -0.678943D+01 -0.169745D+01
      3   0.240612D+02 -0.145594D+02  0.230935D+01 -0.169745D+01  0.255453D+01
               301           302           303           304           305 
      1  -0.429181D+01  0.176116D+01 -0.187752D+01 -0.259919D+01 -0.849805D+00
      2   0.176116D+01 -0.260322D+02  0.226594D+02 -0.849805D+00 -0.253603D+02
      3  -0.187752D+01  0.226594D+02 -0.218171D+02  0.271267D+01 -0.264216D+02
               306           307           308           309           310 
      1   0.271267D+01 -0.124846D+00  0.495532D+00 -0.374677D+00 -0.503604D+00
      2  -0.264216D+02  0.495532D+00  0.545703D+01 -0.173998D+00  0.643326D+00
      3   0.197525D+02 -0.374677D+00 -0.173998D+00 -0.783489D+00  0.884434D-01
               311           312           313           314           315 
      1   0.643326D+00  0.884434D-01 -0.664836D-01  0.782368D-01  0.153561D+00
      2  -0.238055D+02 -0.244457D+00  0.782368D-01 -0.332829D+01 -0.164054D+01
      3  -0.244457D+00  0.119898D+01  0.153561D+00 -0.164054D+01  0.827627D+00
               316           317           318           319           320 
      1   0.171941D+01 -0.661212D+01  0.700232D+01 -0.208570D+01 -0.137702D+01
      2  -0.661212D+01  0.122659D+02 -0.257629D-01 -0.137702D+01  0.395536D+02
      3   0.700232D+01 -0.257629D-01 -0.117097D+01 -0.281017D+01  0.187847D+02
               321           322           323           324           325 
      1  -0.281017D+01  0.447523D+01 -0.298681D+00 -0.172932D+01 -0.106331D+00
      2   0.187847D+02 -0.298681D+00  0.931072D+02  0.342132D+01  0.433807D+00
      3  -0.370209D+02 -0.172932D+01  0.342132D+01 -0.102923D+02 -0.869765D+00
               326           327           328           329           330 
      1   0.433807D+00 -0.869765D+00 -0.269329D+00  0.318774D+00 -0.492558D+00
      2  -0.201563D+01 -0.829554D+00  0.318774D+00 -0.183087D+02  0.474593D+01
      3  -0.829554D+00  0.131686D+01 -0.492558D+00  0.474593D+01 -0.486686D+01
               331           332           333           334           335 
      1   0.507139D+00 -0.722642D+00  0.114014D+01  0.114934D+01 -0.496644D+01
      2  -0.722642D+00  0.103198D+02 -0.790531D+01 -0.496644D+01  0.358375D+02
      3   0.114014D+01 -0.790531D+01  0.120866D+02  0.819228D+01  0.450362D-01
               336           337           338           339           340 
      1   0.819228D+01  0.428732D+01  0.932382D+00  0.283360D+01  0.111457D+01
      2   0.450362D-01  0.932382D+00 -0.176005D+03 -0.724505D+01 -0.408414D+01
      3  -0.560609D+01  0.283360D+01 -0.724505D+01  0.373589D+02 -0.139100D+01
               341           342           343           344           345 
      1  -0.408414D+01 -0.139100D+01 -0.200905D+00  0.216873D+01 -0.996010D+00
      2   0.476658D+02 -0.600730D+01  0.216873D+01 -0.752128D+01  0.209246D+00
      3  -0.600730D+01 -0.596276D+01 -0.996010D+00  0.209246D+00  0.186975D+01
               346           347           348           349           350 
      1   0.344705D-02  0.304902D+00  0.241940D+00  0.572936D+00 -0.586437D-01
      2   0.304902D+00  0.391197D+01  0.121357D+01 -0.586437D-01  0.865816D+01
      3   0.241940D+00  0.121357D+01  0.231008D+01  0.558284D+00  0.401944D+00
               351 
      1   0.558284D+00
      2   0.401944D+00
      3   0.751159D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.384568D-04 -0.798155D-03 -0.297776D+02  0.196206D-03  0.394720D-03
      2   0.119140D-04  0.761287D-05 -0.134387D+03  0.228811D-04 -0.221996D-03
      3   0.321512D+01 -0.102434D+04 -0.106142D-04 -0.206023D+02 -0.105581D+03
                 6             7             8             9            10 
      1  -0.387185D+01 -0.147952D+03 -0.936590D+04 -0.150056D-02  0.121792D+03
      2  -0.641440D+02 -0.228685D+02 -0.501221D+04 -0.233274D-03  0.687346D+02
      3  -0.786561D-05  0.135229D-04  0.575396D-03 -0.135387D+04 -0.440477D+01
                11            12            13            14            15 
      1   0.527382D+03  0.704306D+02 -0.873546D+02 -0.760913D+04  0.317726D+03
      2   0.584231D+01 -0.145515D+02 -0.346269D+01 -0.393411D+04  0.117436D+03
      3   0.396060D+03  0.823334D+03 -0.101563D+02  0.465288D+03 -0.860351D+03
                16            17            18            19            20 
      1  -0.565704D+02 -0.542607D+04 -0.193383D+03 -0.172238D+03 -0.742944D+03
      2  -0.222415D+02 -0.231283D+04  0.871157D+02 -0.985056D+02  0.172991D+02
      3  -0.261672D+01  0.500542D+03 -0.113951D+04  0.235110D+02 -0.448909D+03
                21            22            23            24            25 
      1  -0.426734D+02 -0.182272D+03 -0.744258D+04  0.704046D+03  0.899261D+02
      2   0.561450D+02 -0.387546D+02 -0.420860D+04 -0.365020D+02 -0.576680D+01
      3  -0.134541D+04  0.314918D+02 -0.110731D+04 -0.116570D+04  0.431574D+01
                26            27            28            29            30 
      1   0.107313D+05  0.268134D+02  0.172237D+03  0.742944D+03 -0.426733D+02
      2   0.545019D+04 -0.297076D+02  0.985057D+02 -0.172991D+02  0.561450D+02
      3  -0.173696D+03  0.144594D+04  0.235110D+02 -0.448909D+03  0.134541D+04
                31            32            33            34            35 
      1   0.182272D+03  0.744258D+04  0.704046D+03  0.899261D+02  0.107313D+05
      2   0.387546D+02  0.420860D+04 -0.365019D+02 -0.576681D+01  0.545019D+04
      3   0.314919D+02 -0.110731D+04  0.116570D+04 -0.431573D+01  0.173696D+03
                36            37            38            39            40 
      1  -0.268134D+02 -0.121792D+03 -0.527383D+03  0.704307D+02  0.873546D+02
      2   0.297076D+02 -0.687346D+02 -0.584226D+01 -0.145515D+02  0.346268D+01
      3   0.144594D+04 -0.440478D+01  0.396060D+03 -0.823334D+03 -0.101563D+02
                41            42            43            44            45 
      1   0.760913D+04  0.317726D+03 -0.565704D+02 -0.542607D+04  0.193382D+03
      2   0.393411D+04  0.117436D+03 -0.222415D+02 -0.231283D+04 -0.871158D+02
      3   0.465288D+03  0.860351D+03  0.261671D+01 -0.500542D+03 -0.113951D+04
                46            47            48            49            50 
      1  -0.829288D+02  0.319100D+03 -0.496100D+02 -0.338633D+02 -0.170296D+04
      2  -0.258694D+02  0.354183D+03  0.159751D+02  0.316107D+02 -0.115067D+04
      3  -0.352816D+01 -0.490165D+02 -0.129152D+03  0.255679D+02 -0.546064D+03
                51            52            53            54            55 
      1   0.335813D+03  0.894589D+01  0.249835D+03  0.234123D+02  0.279964D+02
      2  -0.524699D+02  0.149581D+02 -0.110183D+03 -0.146701D+03  0.104041D+02
      3  -0.207863D+03  0.212224D+02 -0.758802D+03  0.214288D+03 -0.440982D+01
                56            57            58            59            60 
      1  -0.927506D+02  0.534512D+01  0.623850D+00  0.441518D+02  0.221516D+02
      2  -0.889055D+02 -0.151054D+01  0.219819D+01  0.252839D+02 -0.106503D+01
      3   0.592707D+01  0.859037D+02 -0.622463D+00 -0.163054D+02  0.187071D+02
                61            62            63            64            65 
      1   0.369475D+01 -0.896667D+02 -0.361725D+02 -0.442091D+02  0.148590D+03
      2  -0.352896D+01 -0.542151D+02 -0.293999D+01 -0.755898D+01  0.108589D+03
      3   0.513596D+01  0.256578D+01 -0.723073D+01  0.666178D+01 -0.291981D+02
                66            67            68            69            70 
      1  -0.629655D+01  0.140035D+02 -0.148097D+03 -0.278805D+03 -0.148110D+02
      2  -0.802899D+01 -0.173540D+02  0.200068D+03  0.928109D+02 -0.898269D+01
      3  -0.665220D+02 -0.419874D+02  0.798324D+03 -0.793851D+02  0.292725D+02
                71            72            73            74            75 
      1  -0.719125D+03  0.853846D+02  0.405517D+01 -0.244842D+02  0.926455D+01
      2  -0.598346D+03 -0.505039D+02  0.102753D+01 -0.287850D+02  0.293033D+01
      3  -0.403837D+03 -0.368632D+02 -0.837655D+00 -0.224824D+01  0.813142D+01
                76            77            78            79            80 
      1  -0.219599D+01 -0.196518D+03 -0.159329D+01  0.261730D+01 -0.744861D+02
      2  -0.228122D+01 -0.100366D+03  0.188514D+01 -0.366077D+01 -0.326324D+02
      3   0.229688D+01  0.368852D+01 -0.469781D+02  0.121736D+02 -0.109660D+02
                81            82            83            84            85 
      1  -0.323326D+02  0.752202D+01 -0.773154D+02  0.178114D+02  0.130846D+02
      2  -0.392615D+01 -0.267567D+01 -0.771249D+02  0.174948D+02 -0.657182D+01
      3  -0.116247D+02 -0.676591D+01  0.593026D+02  0.577860D+02  0.382337D+01
                86            87            88            89            90 
      1  -0.112730D+03 -0.163066D+03  0.144796D+02  0.752058D+02 -0.898061D+02
      2   0.413396D+02  0.190317D+02  0.884705D+01  0.294312D+03  0.103511D+03
      3   0.313275D+03 -0.463012D+02 -0.525860D+02  0.847624D+03  0.199884D+02
                91            92            93            94            95 
      1  -0.609413D+01  0.587942D+02 -0.654439D+00 -0.415501D+01 -0.701398D+02
      2  -0.313973D+01  0.579837D+02  0.119324D+01  0.334243D+00 -0.588537D+02
      3   0.419276D+01 -0.414789D+02 -0.571257D+02  0.688818D+01 -0.503946D+01
                96            97            98            99           100 
      1   0.137159D+02 -0.512409D-01 -0.158155D+02 -0.214643D+01 -0.232156D+01
      2   0.288300D+01 -0.162866D+01 -0.513064D+01  0.128700D+01 -0.161163D+02
      3  -0.223790D+02 -0.885509D+00  0.894309D+01 -0.733571D+01  0.133480D+02
               101           102           103           104           105 
      1   0.954612D+02 -0.308323D+01  0.518432D+01  0.335181D+03 -0.181509D+03
      2   0.168327D+03  0.882627D+02 -0.423950D+01  0.143744D+03 -0.867546D+02
      3   0.319325D+03 -0.232580D+03  0.287757D+02 -0.611673D+03 -0.878206D+02
               106           107           108           109           110 
      1  -0.271388D+02 -0.160895D+04  0.190603D+03  0.149971D+02 -0.230368D+03
      2  -0.108230D+02 -0.103915D+04 -0.275161D+02  0.324683D+01 -0.172114D+03
      3   0.103890D+02 -0.411631D+03 -0.994977D+02 -0.310097D+01 -0.669417D+02
               111           112           113           114           115 
      1  -0.187964D+02  0.927606D+02  0.206152D+03 -0.812817D+03  0.461357D+01
      2   0.203274D+02  0.276937D+02  0.412813D+03 -0.319348D+02  0.880426D+01
      3   0.907801D+02 -0.206836D+02  0.705512D+03  0.144140D+03 -0.367732D+02
               116           117           118           119           120 
      1   0.169988D+04  0.786037D+02  0.312132D+02 -0.141337D+03  0.133326D+02
      2   0.107991D+04  0.140389D+03  0.223952D+02 -0.207483D+03 -0.378135D+02
      3   0.726461D+03  0.152666D+03 -0.123886D+02  0.130124D+02  0.294441D+03
               121           122           123           124           125 
      1  -0.109579D+02 -0.675779D+03  0.816365D+01  0.665450D+01 -0.901122D+02
      2   0.330072D+01 -0.380753D+03  0.108181D+02  0.281019D+01 -0.423816D+02
      3   0.306613D+01 -0.118920D+01 -0.164110D+03 -0.599745D+01  0.434349D+00
               126           127           128           129           130 
      1  -0.396618D+02 -0.256208D+02  0.529921D+03  0.107952D+03 -0.128331D+02
      2  -0.167067D+02 -0.155752D+02  0.183907D+03  0.308778D+02  0.318336D+01
      3   0.188838D+02 -0.169345D+02  0.245877D+03  0.275571D+03  0.114123D+02
               131           132           133           134           135 
      1  -0.220054D+04 -0.625955D+02  0.402890D+02 -0.538360D+03 -0.127852D+03
      2  -0.115458D+04 -0.161951D+02  0.120439D+02 -0.365280D+03 -0.115943D+02
      3   0.140713D+02 -0.289233D+03  0.849293D+01  0.161095D+03  0.309302D+01
               136           137           138           139           140 
      1   0.279963D+02 -0.149570D+03 -0.754560D+02 -0.492528D+01  0.573274D+02
      2   0.178205D+02 -0.656270D+02 -0.561378D+01 -0.212923D+01  0.279770D+02
      3   0.408603D+01  0.350044D+02 -0.205898D+02 -0.238619D+00 -0.617245D+00
               141           142           143           144           145 
      1  -0.866333D+01 -0.861934D+01  0.189253D+03  0.389321D+02  0.780828D+01
      2   0.172103D+01 -0.458629D+01  0.793414D+02  0.880551D+01  0.227033D+02
      3  -0.456253D+02  0.258605D+01  0.509273D+02 -0.326009D+02  0.129159D+02
               146           147           148           149           150 
      1  -0.252435D+03 -0.194221D+02  0.227698D+02  0.402974D+03 -0.996614D+01
      2  -0.152069D+03  0.429676D+01 -0.320465D+01  0.181768D+03  0.122057D+02
      3  -0.117138D+02  0.846024D+01 -0.286015D+01  0.477525D+02  0.107489D+03
               151           152           153           154           155 
      1   0.302067D+01  0.278814D+03 -0.937289D+01 -0.621145D+01 -0.729398D+01
      2  -0.252617D+01  0.120465D+03 -0.812082D+01  0.168436D+01  0.618442D+01
      3   0.103873D+01  0.421019D+02  0.115334D+03  0.564470D+00  0.879006D+01
               156           157           158           159           160 
      1   0.169784D+01 -0.750503D+01 -0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777425D+00  0.451517D+01 -0.150780D+02  0.272753D+01 -0.729020D+00
      3  -0.541849D+01  0.481549D+01  0.495771D+01 -0.631548D+01 -0.240759D+00
               161           162           163           164           165 
      1  -0.336193D+02 -0.102658D+02 -0.343783D+01  0.210141D+02  0.599917D+01
      2  -0.152925D+02  0.557903D+00 -0.225680D+02  0.139607D+02 -0.127240D+01
      3  -0.531378D+01 -0.112153D+02 -0.128566D+02 -0.696023D+00  0.178143D+01
               166           167           168           169           170 
      1   0.238884D+01 -0.156524D+00  0.231255D+01  0.258973D+01 -0.205086D+02
      2   0.235596D+01  0.188856D+01  0.195840D+00 -0.508789D+00 -0.128256D+02
      3   0.248012D+01 -0.523689D+01 -0.816966D+00  0.230164D+00 -0.729344D+01
               171           172           173           174           175 
      1  -0.474619D+01  0.392901D+01  0.124989D+03  0.177373D+01 -0.109881D+02
      2  -0.402522D+01 -0.338018D+02  0.616043D+02  0.175584D+02  0.156776D+01
      3   0.696928D+01 -0.531798D+01 -0.376143D+01  0.322512D+02  0.155217D+01
               176           177           178           179           180 
      1  -0.147953D+03 -0.233845D+01  0.108819D+01  0.811577D+02  0.356995D+02
      2  -0.592517D+02 -0.110202D+02  0.277593D+01  0.310899D+02  0.104080D+02
      3  -0.179085D+02 -0.408261D+02  0.139719D+01  0.787378D+00  0.353050D+02
               181           182           183           184           185 
      1  -0.360003D+01 -0.219164D+02 -0.125538D+01 -0.356111D+01 -0.193695D+01
      2   0.369354D+02 -0.442684D+00 -0.949907D+01 -0.704228D+00  0.857925D+00
      3   0.718451D+01 -0.636705D+01 -0.889699D+01  0.548057D+00  0.387168D+01
               186           187           188           189           190 
      1   0.161872D+01 -0.407743D+00 -0.649643D+01 -0.517324D+01 -0.344089D+01
      2   0.467491D+00 -0.373358D+01 -0.323902D+01  0.761465D+01 -0.224603D+01
      3   0.112564D+01 -0.622211D+00  0.446244D+01 -0.295511D+01 -0.464654D+00
               191           192           193           194           195 
      1  -0.113902D+02 -0.147130D+01  0.375781D+01  0.182377D+01  0.126562D+02
      2  -0.231527D+01 -0.106814D+02  0.380627D+01  0.113282D+01  0.583078D+01
      3  -0.518554D+01 -0.122416D+02  0.199807D+01  0.431976D+01  0.959411D+01
               196           197           198           199           200 
      1   0.119868D+01  0.950967D+02 -0.123440D+02 -0.392900D+01 -0.124989D+03
      2  -0.795730D+01  0.453786D+02 -0.111838D+02  0.338018D+02 -0.616043D+02
      3  -0.213882D+01  0.687901D+01  0.133014D+02 -0.531798D+01 -0.376144D+01
               201           202           203           204           205 
      1   0.177372D+01  0.109881D+02  0.147953D+03 -0.233851D+01  0.108820D+01
      2   0.175583D+02 -0.156776D+01  0.592516D+02 -0.110202D+02  0.277593D+01
      3  -0.322512D+02  0.155217D+01 -0.179085D+02  0.408261D+02 -0.139719D+01
               206           207           208           209           210 
      1   0.811577D+02 -0.356995D+02  0.344089D+01  0.113902D+02 -0.147130D+01
      2   0.310899D+02 -0.104080D+02  0.224603D+01  0.231527D+01 -0.106814D+02
      3  -0.787387D+00  0.353050D+02 -0.464653D+00 -0.518554D+01  0.122416D+02
               211           212           213           214           215 
      1  -0.375781D+01 -0.182377D+01  0.126562D+02  0.119868D+01  0.950967D+02
      2  -0.380627D+01 -0.113282D+01  0.583077D+01 -0.795730D+01  0.453786D+02
      3   0.199807D+01  0.431976D+01 -0.959411D+01  0.213882D+01 -0.687901D+01
               216           217           218           219           220 
      1   0.123440D+02  0.360003D+01  0.219164D+02 -0.125538D+01  0.356111D+01
      2   0.111838D+02 -0.369354D+02  0.442692D+00 -0.949908D+01  0.704227D+00
      3   0.133014D+02  0.718451D+01 -0.636705D+01  0.889699D+01  0.548058D+00
               221           222           223           224           225 
      1   0.193695D+01  0.161872D+01 -0.407742D+00 -0.649642D+01  0.517323D+01
      2  -0.857930D+00  0.467491D+00 -0.373358D+01 -0.323901D+01 -0.761465D+01
      3   0.387168D+01 -0.112564D+01  0.622212D+00 -0.446244D+01 -0.295511D+01
               226           227           228           229           230 
      1  -0.780834D+01  0.252435D+03 -0.194221D+02 -0.227698D+02 -0.402974D+03
      2  -0.227033D+02  0.152069D+03  0.429677D+01  0.320465D+01 -0.181768D+03
      3   0.129159D+02 -0.117138D+02 -0.846025D+01 -0.286014D+01  0.477525D+02
               231           232           233           234           235 
      1  -0.996610D+01  0.302065D+01  0.278814D+03  0.937290D+01  0.343783D+01
      2   0.122057D+02 -0.252618D+01  0.120465D+03  0.812082D+01  0.225680D+02
      3  -0.107489D+03 -0.103873D+01 -0.421018D+02  0.115334D+03 -0.128566D+02
               236           237           238           239           240 
      1  -0.210141D+02  0.599916D+01 -0.238884D+01  0.156527D+00  0.231255D+01
      2  -0.139607D+02 -0.127240D+01 -0.235596D+01 -0.188856D+01  0.195837D+00
      3  -0.696020D+00 -0.178143D+01  0.248012D+01 -0.523689D+01  0.816968D+00
               241           242           243           244           245 
      1   0.258973D+01 -0.205086D+02  0.474619D+01  0.621145D+01  0.729398D+01
      2  -0.508789D+00 -0.128256D+02  0.402522D+01 -0.168436D+01 -0.618442D+01
      3  -0.230164D+00  0.729344D+01  0.696928D+01  0.564472D+00  0.879006D+01
               246           247           248           249           250 
      1   0.169784D+01  0.750503D+01  0.613937D+02  0.541149D+01 -0.611420D+00
      2   0.777422D+00 -0.451518D+01  0.150780D+02  0.272753D+01 -0.729020D+00
      3   0.541849D+01  0.481549D+01  0.495771D+01  0.631548D+01  0.240759D+00
               251           252           253           254           255 
      1  -0.336193D+02  0.102658D+02  0.256208D+02 -0.529921D+03  0.107952D+03
      2  -0.152925D+02 -0.557903D+00  0.155752D+02 -0.183907D+03  0.308779D+02
      3   0.531378D+01 -0.112153D+02 -0.169345D+02  0.245878D+03 -0.275571D+03
               256           257           258           259           260 
      1   0.128331D+02  0.220054D+04 -0.625953D+02  0.402891D+02 -0.538360D+03
      2  -0.318333D+01  0.115458D+04 -0.161951D+02  0.120440D+02 -0.365280D+03
      3   0.114123D+02  0.140711D+02  0.289233D+03 -0.849292D+01 -0.161095D+03
               261           262           263           264           265 
      1   0.127852D+03 -0.279963D+02  0.149570D+03 -0.754560D+02  0.492529D+01
      2   0.115944D+02 -0.178205D+02  0.656270D+02 -0.561378D+01  0.212923D+01
      3   0.309299D+01  0.408603D+01  0.350044D+02  0.205898D+02 -0.238619D+00
               266           267           268           269           270 
      1  -0.573274D+02 -0.866331D+01 -0.861934D+01  0.189253D+03 -0.389321D+02
      2  -0.279770D+02  0.172103D+01 -0.458629D+01  0.793414D+02 -0.880551D+01
      3  -0.617246D+00  0.456253D+02 -0.258605D+01 -0.509273D+02 -0.326009D+02
               271           272           273           274           275 
      1  -0.149970D+02  0.230368D+03 -0.187964D+02 -0.927605D+02 -0.206151D+03
      2  -0.324683D+01  0.172114D+03  0.203274D+02 -0.276937D+02 -0.412813D+03
      3  -0.310097D+01 -0.669417D+02 -0.907801D+02 -0.206837D+02  0.705512D+03
               276           277           278           279           280 
      1  -0.812817D+03  0.461354D+01  0.169988D+04 -0.786035D+02 -0.312131D+02
      2  -0.319348D+02  0.880425D+01  0.107991D+04 -0.140389D+03 -0.223952D+02
      3  -0.144140D+03  0.367732D+02 -0.726461D+03  0.152666D+03 -0.123886D+02
               281           282           283           284           285 
      1   0.141337D+03  0.133326D+02  0.109579D+02  0.675779D+03  0.816365D+01
      2   0.207483D+03 -0.378135D+02 -0.330072D+01  0.380753D+03  0.108181D+02
      3   0.130124D+02 -0.294441D+03  0.306613D+01 -0.118919D+01  0.164110D+03
               286           287           288           289           290 
      1   0.665450D+01 -0.901122D+02  0.396618D+02  0.232134D+01 -0.954613D+02
      2   0.281019D+01 -0.423816D+02  0.167067D+02  0.161163D+02 -0.168327D+03
      3   0.599745D+01 -0.434353D+00  0.188838D+02  0.133480D+02  0.319325D+03
               291           292           293           294           295 
      1  -0.308337D+01 -0.518446D+01 -0.335182D+03 -0.181509D+03 -0.271387D+02
      2   0.882627D+02  0.423951D+01 -0.143743D+03 -0.867546D+02 -0.108230D+02
      3   0.232580D+03  0.287757D+02 -0.611673D+03  0.878206D+02 -0.103890D+02
               296           297           298           299           300 
      1  -0.160895D+04 -0.190603D+03 -0.752177D+01  0.773153D+02  0.178116D+02
      2  -0.103915D+04  0.275161D+02  0.267566D+01  0.771249D+02  0.174948D+02
      3   0.411631D+03 -0.994976D+02 -0.676591D+01  0.593026D+02 -0.577860D+02
               301           302           303           304           305 
      1  -0.130846D+02  0.112731D+03 -0.163067D+03  0.144796D+02  0.752056D+02
      2   0.657184D+01 -0.413395D+02  0.190317D+02  0.884706D+01  0.294312D+03
      3   0.382338D+01  0.313275D+03  0.463012D+02  0.525860D+02 -0.847624D+03
               306           307           308           309           310 
      1   0.898060D+02  0.609410D+01 -0.587942D+02 -0.654420D+00  0.415501D+01
      2  -0.103511D+03  0.313973D+01 -0.579837D+02  0.119324D+01 -0.334244D+00
      3   0.199884D+02  0.419276D+01 -0.414789D+02  0.571257D+02  0.688818D+01
               311           312           313           314           315 
      1   0.701398D+02  0.137159D+02 -0.512400D-01 -0.158155D+02  0.214643D+01
      2   0.588537D+02  0.288300D+01 -0.162866D+01 -0.513063D+01 -0.128700D+01
      3  -0.503947D+01  0.223790D+02  0.885509D+00 -0.894309D+01 -0.733571D+01
               316           317           318           319           320 
      1   0.442091D+02 -0.148590D+03 -0.629645D+01 -0.140035D+02  0.148097D+03
      2   0.755898D+01 -0.108589D+03 -0.802901D+01  0.173540D+02 -0.200068D+03
      3   0.666177D+01 -0.291981D+02  0.665220D+02 -0.419874D+02  0.798325D+03
               321           322           323           324           325 
      1  -0.278805D+03 -0.148110D+02 -0.719125D+03 -0.853846D+02 -0.405515D+01
      2   0.928109D+02 -0.898268D+01 -0.598346D+03  0.505039D+02 -0.102753D+01
      3   0.793851D+02 -0.292725D+02  0.403837D+03 -0.368632D+02 -0.837654D+00
               326           327           328           329           330 
      1   0.244842D+02  0.926454D+01  0.219599D+01  0.196518D+03 -0.159329D+01
      2   0.287850D+02  0.293034D+01  0.228122D+01  0.100366D+03  0.188514D+01
      3  -0.224824D+01 -0.813142D+01  0.229688D+01  0.368852D+01  0.469781D+02
               331           332           333           334           335 
      1   0.261730D+01 -0.744861D+02  0.323326D+02  0.829287D+02 -0.319100D+03
      2  -0.366077D+01 -0.326324D+02  0.392615D+01  0.258694D+02 -0.354183D+03
      3  -0.121736D+02  0.109660D+02 -0.116247D+02 -0.352815D+01 -0.490165D+02
               336           337           338           339           340 
      1  -0.496101D+02  0.338633D+02  0.170296D+04  0.335813D+03  0.894590D+01
      2   0.159751D+02 -0.316107D+02  0.115067D+04 -0.524699D+02  0.149581D+02
      3   0.129152D+03  0.255679D+02 -0.546064D+03  0.207863D+03 -0.212225D+02
               341           342           343           344           345 
      1   0.249834D+03 -0.234123D+02 -0.279964D+02  0.927506D+02  0.534508D+01
      2  -0.110183D+03  0.146702D+03 -0.104041D+02  0.889055D+02 -0.151054D+01
      3   0.758802D+03  0.214288D+03 -0.440982D+01  0.592708D+01 -0.859037D+02
               346           347           348           349           350 
      1  -0.623852D+00 -0.441518D+02  0.221516D+02  0.369475D+01 -0.896667D+02
      2  -0.219819D+01 -0.252839D+02 -0.106503D+01 -0.352896D+01 -0.542151D+02
      3  -0.622463D+00 -0.163054D+02 -0.187071D+02 -0.513596D+01 -0.256578D+01
               351 
      1   0.361725D+02
      2   0.294000D+01
      3  -0.723074D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.570079D+02  0.767598D+01  0.000000D+00  0.127176D+01 -0.559278D+02
      2  -0.410696D+02  0.499192D+01 -0.533858D-05 -0.250944D+01  0.177731D+02
      3  -0.159383D+02 -0.126679D+02  0.580959D-05  0.123768D+01  0.381547D+02
      4   0.388558D+01  0.137805D+02 -0.184195D-05 -0.796891D+01  0.445118D+01
      5  -0.290568D-05 -0.343796D-05 -0.655132D+01  0.000000D+00 -0.177120D-05
      6  -0.384439D-05 -0.603733D-05  0.579411D+00  0.000000D+00  0.333943D-04
                 6             7             8             9            10 
      1  -0.357724D-05  0.392017D-05 -0.606549D-05  0.168425D+02 -0.592150D+00
      2  -0.425361D-05  0.000000D+00  0.958384D-05  0.277770D+01 -0.540109D+01
      3   0.783086D-05 -0.483137D-05 -0.351836D-05 -0.196202D+02  0.599324D+01
      4   0.000000D+00  0.128974D-05  0.128517D-05  0.295354D+02 -0.244992D+00
      5   0.289512D+00  0.314697D+01 -0.146403D+03 -0.493123D-05  0.306099D+01
      6  -0.439985D+02  0.249898D+02  0.826961D+03  0.223062D-05 -0.232481D+02
                11            12            13            14            15 
      1  -0.908101D+01  0.195455D+02 -0.489772D+01  0.510240D+02  0.567466D+01
      2   0.221856D+02  0.209504D+01  0.206072D+01 -0.746247D+01  0.105765D+02
      3  -0.131046D+02 -0.216406D+02  0.283700D+01 -0.435615D+02 -0.162511D+02
      4  -0.156507D+02 -0.133214D+02  0.163080D+02 -0.486972D+01  0.219046D+02
      5  -0.228777D+02 -0.455344D-01  0.669039D+01 -0.132030D+03  0.248406D+01
      6   0.395078D+02 -0.792602D+01  0.161307D+02  0.888811D+03 -0.532467D+02
                16            17            18            19            20 
      1   0.116384D+01  0.102672D+03 -0.358759D+02  0.376593D+00 -0.763846D+00
      2   0.564835D+01 -0.133513D+03 -0.390493D+02 -0.264446D+01 -0.929875D+01
      3  -0.681219D+01  0.308411D+02  0.749252D+02  0.226786D+01  0.100626D+02
      4   0.284047D+01  0.280277D+01  0.164878D+02  0.275012D+01  0.374699D+01
      5  -0.515054D+01 -0.654603D+02 -0.121241D+01 -0.177025D+01  0.273404D+02
      6   0.162064D+02  0.369257D+03  0.709615D+02  0.137872D+02 -0.434917D+02
                21            22            23            24            25 
      1  -0.285207D+02 -0.109611D+02  0.781624D+02  0.879311D+02 -0.795934D+01
      2   0.468244D+01  0.138256D+02 -0.821690D+02 -0.882440D+02  0.124611D+02
      3   0.238382D+02 -0.286445D+01  0.400660D+01  0.312820D+00 -0.450179D+01
      4   0.168149D+02  0.113892D+02  0.417133D+02  0.400382D+02  0.613898D+01
      5   0.115007D+02  0.194785D+02 -0.110477D+03  0.145177D+02  0.211348D+02
      6  -0.121421D+01  0.597169D+02  0.342014D+03 -0.390552D+03  0.113079D+00
                26            27            28            29            30 
      1   0.223423D+02  0.420675D+02  0.376593D+00 -0.763847D+00  0.285207D+02
      2  -0.429535D+02 -0.792442D+02 -0.264446D+01 -0.929874D+01 -0.468244D+01
      3   0.206111D+02  0.371767D+02  0.226786D+01  0.100626D+02 -0.238382D+02
      4   0.399794D+01 -0.215755D+02  0.275013D+01  0.374700D+01 -0.168149D+02
      5   0.167269D+03 -0.136381D+02  0.177026D+01 -0.273404D+02  0.115007D+02
      6  -0.118900D+04 -0.644833D+02 -0.137872D+02  0.434917D+02 -0.121421D+01
                31            32            33            34            35 
      1  -0.109611D+02  0.781624D+02 -0.879311D+02  0.795933D+01 -0.223423D+02
      2   0.138256D+02 -0.821690D+02  0.882440D+02 -0.124611D+02  0.429535D+02
      3  -0.286445D+01  0.400660D+01 -0.312820D+00  0.450179D+01 -0.206111D+02
      4   0.113892D+02  0.417133D+02 -0.400382D+02 -0.613898D+01 -0.399795D+01
      5  -0.194785D+02  0.110477D+03  0.145177D+02  0.211348D+02  0.167269D+03
      6  -0.597169D+02 -0.342014D+03 -0.390552D+03  0.113078D+00 -0.118900D+04
                36            37            38            39            40 
      1   0.420675D+02 -0.592151D+00 -0.908101D+01 -0.195455D+02 -0.489772D+01
      2  -0.792442D+02 -0.540108D+01  0.221856D+02 -0.209504D+01  0.206072D+01
      3   0.371767D+02  0.599323D+01 -0.131046D+02  0.216406D+02  0.283700D+01
      4  -0.215755D+02 -0.244991D+00 -0.156507D+02  0.133214D+02  0.163080D+02
      5   0.136381D+02 -0.306099D+01  0.228777D+02 -0.455375D-01 -0.669039D+01
      6   0.644833D+02  0.232481D+02 -0.395078D+02 -0.792602D+01 -0.161307D+02
                41            42            43            44            45 
      1   0.510240D+02 -0.567466D+01 -0.116384D+01 -0.102672D+03 -0.358759D+02
      2  -0.746247D+01 -0.105765D+02 -0.564835D+01  0.133513D+03 -0.390493D+02
      3  -0.435615D+02  0.162511D+02  0.681219D+01 -0.308411D+02  0.749252D+02
      4  -0.486972D+01 -0.219046D+02 -0.284047D+01 -0.280277D+01  0.164878D+02
      5   0.132030D+03  0.248407D+01 -0.515054D+01 -0.654603D+02  0.121241D+01
      6  -0.888811D+03 -0.532467D+02  0.162064D+02  0.369257D+03 -0.709615D+02
                46            47            48            49            50 
      1   0.569359D+01  0.527854D+01 -0.113916D+02  0.471690D+01 -0.395297D+02
      2  -0.261930D+02 -0.220033D+02 -0.760347D+01 -0.146350D+02  0.171794D+03
      3   0.204994D+02  0.167247D+02  0.189951D+02  0.991807D+01 -0.132264D+03
      4  -0.177253D+01  0.199158D+02  0.358546D+02 -0.177311D+02  0.863877D+00
      5  -0.678515D+01  0.451724D+02  0.642103D+02 -0.324124D+02 -0.427133D+02
      6   0.390043D+02 -0.828140D+02  0.130982D+02  0.487514D+01  0.325351D+03
                51            52            53            54            55 
      1   0.151758D+02  0.214412D+00 -0.753275D+02  0.380336D+01  0.104269D+01
      2   0.117792D+03 -0.556356D+01  0.894113D+02  0.183173D+01 -0.624200D+00
      3  -0.132968D+03  0.534915D+01 -0.140838D+02 -0.563509D+01 -0.418492D+00
      4   0.767205D+01  0.962101D+00  0.584544D+01  0.582040D+00  0.686826D+00
      5   0.827603D+01  0.129628D+02 -0.190788D+02  0.177676D+01  0.148114D+01
      6  -0.179800D+03 -0.812476D+01  0.197350D+03 -0.277575D+02 -0.896982D+01
                56            57            58            59            60 
      1  -0.643684D-01  0.372272D+01 -0.295569D+00 -0.322320D+01  0.469138D+01
      2   0.588579D+00  0.247436D+01 -0.156710D+01 -0.722229D+01  0.193846D+02
      3  -0.524211D+00 -0.619708D+01  0.186267D+01  0.104455D+02 -0.240760D+02
      4  -0.277170D+01 -0.540507D+01  0.174518D+01  0.599342D+00 -0.131459D+01
      5  -0.117552D+02 -0.668222D+01 -0.123270D+01 -0.321223D+00  0.196282D+01
      6   0.169105D+02 -0.161640D+00 -0.105677D+01 -0.333142D+01  0.324303D+01
                61            62            63            64            65 
      1   0.655332D+00  0.884902D+00 -0.181729D+02 -0.349227D+01 -0.537346D+01
      2   0.307378D+01  0.635669D+01 -0.435385D+02 -0.696483D+01 -0.469291D+01
      3  -0.372911D+01 -0.724159D+01  0.617115D+02  0.104571D+02  0.100664D+02
      4   0.430878D-01 -0.416971D+00  0.193702D+00 -0.102736D+02  0.409644D+02
      5   0.611740D+01 -0.201793D+01 -0.578697D+01 -0.113173D+02  0.415726D+02
      6  -0.137357D+01  0.205163D+02  0.832839D+01  0.577314D+02 -0.224731D+02
                66            67            68            69            70 
      1  -0.107221D+02 -0.823254D+00  0.329696D+02 -0.301646D+02 -0.723345D+01
      2   0.479330D+01  0.902895D+01 -0.150363D+03 -0.620114D+02 -0.391290D+01
      3   0.592883D+01 -0.820570D+01  0.117394D+03  0.921761D+02  0.111464D+02
      4   0.445923D+02  0.684886D+01 -0.822071D+01 -0.225832D+01  0.431600D+02
      5   0.549977D+02  0.134153D+02  0.114733D+02 -0.402048D+01  0.361985D+02
      6   0.109284D+01 -0.541942D+01 -0.387884D+02  0.207838D+03  0.677397D+01
                71            72            73            74            75 
      1  -0.388580D+02  0.661131D+01  0.102957D+01  0.435554D+01  0.658410D+01
      2   0.158059D+03  0.239326D+02  0.775308D+00  0.243972D+01 -0.433729D+00
      3  -0.119201D+03 -0.305439D+02 -0.180488D+01 -0.679526D+01 -0.615037D+01
      4   0.327144D+01  0.744033D+01  0.402493D+00 -0.290743D+01 -0.569395D+01
      5  -0.170120D+02  0.705680D+01  0.212326D+00 -0.456905D+01 -0.591303D+01
      6   0.194177D+03 -0.502877D+02 -0.581002D+01 -0.291861D+01 -0.105667D+02
                76            77            78            79            80 
      1   0.285510D+01 -0.321646D+02 -0.332173D+02  0.459386D+01 -0.427008D+02
      2  -0.161511D+01  0.202888D+02  0.172853D+02  0.919137D+00  0.259059D+01
      3  -0.123999D+01  0.118758D+02  0.159319D+02 -0.551300D+01  0.401102D+02
      4   0.500963D+01 -0.536691D+01 -0.420312D+01  0.478596D+01 -0.599606D+01
      5   0.306627D+01 -0.833902D+01 -0.509966D+01  0.780319D+01 -0.921061D+01
      6  -0.597967D+01  0.842632D+02  0.615680D+02 -0.103054D+02  0.909745D+02
                81            82            83            84            85 
      1  -0.604244D+02 -0.278190D+01 -0.754655D+01  0.392461D+01  0.124470D+01
      2  -0.111645D+02  0.392076D+02  0.962449D+01  0.502234D+00 -0.115049D+01
      3   0.715889D+02 -0.364257D+02 -0.207794D+01 -0.442685D+01 -0.942080D-01
      4  -0.804952D+01 -0.703731D+01  0.896967D+02  0.213720D+02  0.377481D+02
      5  -0.125741D+02 -0.331554D+00  0.310474D+02  0.727603D+01  0.110583D+02
      6   0.115301D+03  0.356085D+02  0.104329D+02 -0.133123D+02 -0.115027D+02
                86            87            88            89            90 
      1  -0.354297D+02 -0.470988D+02  0.878847D+01  0.961266D+00 -0.293523D+02
      2   0.638675D+02  0.422080D+02  0.424724D+00 -0.723302D+02  0.340256D+02
      3  -0.284377D+02  0.489077D+01 -0.921319D+01  0.713689D+02 -0.467335D+01
      4  -0.100982D+02 -0.497693D+01 -0.288821D+02 -0.133950D+02 -0.717633D+01
      5  -0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01 -0.586233D+01
      6   0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02  0.146075D+03
                91            92            93            94            95 
      1   0.722208D+00  0.276998D+01 -0.661919D+00  0.200997D+01 -0.596069D+02
      2  -0.339378D+01 -0.522796D+01 -0.140127D+01 -0.695159D+01  0.158392D+03
      3   0.267157D+01  0.245798D+01  0.206319D+01  0.494162D+01 -0.987848D+02
      4   0.398392D+00 -0.962582D+01 -0.239536D+01  0.881681D+01 -0.990304D+01
      5   0.513149D-01 -0.896529D+00 -0.724598D-01  0.122607D+01 -0.250338D+01
      6  -0.319748D+01 -0.148985D+02 -0.249092D+00 -0.108997D+01  0.469858D+02
                96            97            98            99           100 
      1  -0.212881D+01 -0.994165D-01  0.935683D+01 -0.523733D+01  0.139323D+02
      2   0.727342D+01  0.781903D+00 -0.374930D+02  0.762598D+01  0.496630D+01
      3  -0.514461D+01 -0.682487D+00  0.281362D+02 -0.238865D+01 -0.188986D+02
      4   0.335913D+00 -0.163436D+01  0.221796D+00 -0.997698D+00  0.130214D+01
      5  -0.552242D-01  0.155904D+01 -0.142850D+01 -0.407616D+00 -0.112631D+01
      6   0.604885D+00 -0.106669D+01  0.130271D+02  0.686806D+01 -0.979111D+01
               101           102           103           104           105 
      1  -0.185377D+01 -0.133630D+02 -0.995345D+00  0.381675D+02  0.175280D+02
      2   0.156167D+01  0.944297D+01  0.656728D+01 -0.871981D+02 -0.817043D+02
      3   0.292108D+00  0.392001D+01 -0.557193D+01  0.490306D+02  0.641762D+02
      4   0.673945D+01 -0.783421D+01 -0.170152D+02  0.230290D+02  0.293686D+01
      5   0.809074D+01  0.484765D+01  0.228130D+01  0.107629D+02  0.169926D+01
      6  -0.181904D+02  0.185028D+02  0.107664D+02 -0.217729D+03 -0.740102D+02
               106           107           108           109           110 
      1  -0.419116D+01  0.311589D+02  0.993775D+01  0.150654D+02 -0.356384D+01
      2   0.818973D+01 -0.629059D+02 -0.532087D+02  0.501784D+01  0.487851D+01
      3  -0.399858D+01  0.317471D+02  0.432710D+02 -0.200833D+02 -0.131467D+01
      4   0.130713D+02  0.163504D+02  0.209731D+01  0.464065D+01  0.174711D+02
      5   0.225385D+02 -0.224323D+02  0.320314D+01  0.142947D+01 -0.181440D+02
      6   0.101855D+02  0.283377D+02 -0.804756D+02 -0.203880D+02  0.519887D+02
               111           112           113           114           115 
      1  -0.344601D+01  0.725364D+01 -0.847471D+02 -0.932322D+02 -0.478283D+00
      2   0.366700D+01 -0.939476D+01  0.822490D+02  0.956938D+02 -0.264660D+01
      3  -0.220985D+00  0.214113D+01  0.249812D+01 -0.246154D+01  0.312488D+01
      4  -0.274362D+02 -0.938949D+01 -0.351959D+02 -0.158605D+02 -0.328534D+02
      5  -0.173860D+01 -0.140304D+02 -0.154947D+02 -0.197164D+02 -0.208210D+02
      6   0.176273D+02 -0.392646D+02  0.467524D+03  0.362448D+03  0.216077D+01
               116           117           118           119           120 
      1   0.109836D+02  0.235662D+02 -0.102888D+01  0.701566D+00  0.106528D+02
      2   0.150653D+02  0.306496D+02  0.249457D+01  0.705323D+01 -0.260789D+01
      3  -0.260489D+02 -0.542158D+02 -0.146568D+01 -0.775480D+01 -0.804496D+01
      4  -0.868096D+01  0.386181D+01  0.150791D+01  0.752207D+01 -0.576320D+01
      5   0.268928D+02  0.279012D+01  0.384359D+00 -0.114310D+02  0.174536D+01
      6  -0.151831D+03 -0.240973D+02 -0.593736D+01  0.406084D+02 -0.856480D+01
               121           122           123           124           125 
      1  -0.499788D+00 -0.202948D+02  0.105421D+02  0.544843D+00  0.445351D+01
      2   0.165224D+01  0.572498D+02 -0.301274D+02 -0.900564D+00 -0.196692D+02
      3  -0.115245D+01 -0.369550D+02  0.195853D+02  0.355722D+00  0.152157D+02
      4   0.690234D+01  0.381668D+01  0.206165D+01 -0.241786D+01 -0.408223D+01
      5  -0.328081D+01 -0.114492D+02  0.317845D+00  0.236086D+01 -0.203827D+01
      6   0.116168D+01  0.227059D+02  0.253389D+02 -0.150629D+01  0.618409D+02
               126           127           128           129           130 
      1  -0.143795D+02 -0.219054D+02  0.243286D+02  0.577334D+02  0.766196D+01
      2   0.153409D+02  0.201863D+02 -0.357588D+02 -0.542033D+02 -0.634768D+01
      3  -0.961363D+00  0.171917D+01  0.114302D+02 -0.353016D+01 -0.131428D+01
      4   0.892459D+00 -0.130076D+02  0.718234D+01  0.544147D+01  0.224055D+01
      5  -0.150386D+01  0.392170D+02 -0.184318D+02 -0.180692D+02 -0.154641D+02
      6  -0.734770D+01  0.155335D+02 -0.583732D+02 -0.645219D+02 -0.104016D+02
               131           132           133           134           135 
      1  -0.618445D+01 -0.305853D+02  0.123506D+02 -0.261156D+02 -0.206675D+02
      2   0.162812D+02  0.178065D+02 -0.122298D+02  0.236352D+02  0.648700D+02
      3  -0.100967D+02  0.127788D+02 -0.120763D+00  0.248047D+01 -0.442024D+02
      4  -0.225217D+01 -0.284772D+01 -0.186471D+01 -0.101587D+02 -0.769989D+01
      5  -0.324768D+02  0.813007D+01 -0.163301D+02  0.972480D+00  0.756024D+01
      6   0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03  0.111933D+03
               136           137           138           139           140 
      1   0.437552D+02 -0.175005D+02 -0.310030D+02 -0.355679D+01  0.360595D+01
      2  -0.306549D+02  0.237512D+02  0.449851D+02  0.343813D+01 -0.448580D+01
      3  -0.131002D+02 -0.625067D+01 -0.139822D+02  0.118659D+00  0.879852D+00
      4   0.108602D+02 -0.332947D+01 -0.997522D+01  0.646360D+01 -0.824653D+00
      5  -0.349512D+02  0.115373D+02  0.297116D+02  0.410905D+01 -0.252258D+01
      6  -0.191714D+02  0.147684D+02  0.531781D+02 -0.272564D+01 -0.601984D+01
               141           142           143           144           145 
      1   0.181964D+01  0.120292D+01  0.118146D+01  0.328451D+01 -0.752605D+01
      2  -0.181555D+01  0.536252D+01 -0.324995D+01 -0.143789D+02 -0.667121D+01
      3  -0.408557D-02 -0.656545D+01  0.206849D+01  0.110943D+02  0.141973D+02
      4  -0.247083D+01  0.807452D+00 -0.165292D+00  0.304672D+01  0.199955D+02
      5  -0.295152D+01  0.944845D+01  0.177456D+01 -0.748367D+01 -0.451652D+02
      6   0.153091D+02  0.505508D+01 -0.402823D+02 -0.216053D+02  0.165735D+02
               146           147           148           149           150 
      1   0.112175D+01 -0.146209D+02  0.492355D+01  0.543423D+01  0.115572D+02
      2  -0.209561D+01 -0.250126D+01 -0.104220D+02 -0.248724D+02  0.375822D+02
      3   0.973854D+00  0.171221D+02  0.549843D+01  0.194382D+02 -0.491394D+02
      4  -0.916776D+01  0.374304D+01 -0.493491D+01 -0.131745D+02 -0.103827D+01
      5   0.924470D+01 -0.108489D+01  0.109240D+02  0.188665D+02 -0.121666D+01
      6   0.363202D+02  0.629913D+01  0.782358D+01  0.114070D+02  0.783837D+01
               151           152           153           154           155 
      1  -0.255006D+01  0.143348D+02 -0.374851D+00  0.119595D+01 -0.247477D+01
      2  -0.393759D+01  0.160392D+02 -0.911640D+01  0.541239D+01  0.922174D+01
      3   0.648765D+01 -0.303741D+02  0.949125D+01 -0.660834D+01 -0.674697D+01
      4  -0.286935D+00  0.147623D+01 -0.682226D+01  0.546734D+01  0.117113D+02
      5   0.290444D+01 -0.563216D+00  0.123480D+02 -0.374024D+01 -0.117185D+02
      6  -0.275124D+01 -0.221205D+02 -0.468865D+02 -0.128062D+02 -0.191489D+02
               156           157           158           159           160 
      1   0.552121D+01 -0.333372D+01 -0.154969D+02  0.995641D+01  0.224958D+01
      2   0.404079D+01  0.841014D+01  0.362580D+02 -0.510275D+01  0.209214D+01
      3  -0.956199D+01 -0.507642D+01 -0.207612D+02 -0.485366D+01 -0.434172D+01
      4  -0.449716D+01  0.904045D+01  0.120084D+02 -0.319400D+01 -0.820974D+00
      5   0.570904D+01 -0.878806D+01 -0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01 -0.111899D+02 -0.532587D+02  0.209295D+02  0.303201D+01
               161           162           163           164           165 
      1   0.381038D+01 -0.562758D+01  0.209633D+02 -0.346749D+01 -0.352773D+01
      2   0.254196D+00  0.338005D+01 -0.516115D+01 -0.211348D+01 -0.111127D+02
      3  -0.406457D+01  0.224753D+01 -0.158022D+02  0.558097D+01  0.146404D+02
      4  -0.128400D+01  0.385317D+01 -0.251242D+02  0.108630D+02 -0.648904D+01
      5   0.180071D+01 -0.586799D+01  0.449824D+02 -0.128705D+02  0.143338D+02
      6   0.180023D+02 -0.653881D+01 -0.180933D+02  0.105645D+02 -0.138596D+02
               166           167           168           169           170 
      1  -0.136440D+01  0.162922D+01 -0.195357D+00 -0.355660D+01 -0.195186D+01
      2  -0.188186D+01  0.450277D+01 -0.617998D+01 -0.331160D+01  0.112326D+01
      3   0.324626D+01 -0.613200D+01  0.637534D+01  0.686820D+01  0.828598D+00
      4   0.718515D+01 -0.423720D+01  0.272705D+01  0.139786D+00  0.260957D+00
      5  -0.540680D+01  0.632018D+01 -0.331551D+01  0.576604D+01 -0.167907D+01
      6   0.709680D+01 -0.814638D+01  0.198086D+01 -0.313095D+01  0.148740D+01
               171           172           173           174           175 
      1   0.152085D+01 -0.787479D+01 -0.733289D+01  0.259876D+02 -0.323529D+01
      2  -0.123822D+01  0.176411D+02 -0.259971D+01  0.196241D+02 -0.357222D+00
      3  -0.282622D+00 -0.976630D+01  0.993260D+01 -0.456117D+02  0.359251D+01
      4  -0.354527D+01 -0.936643D+01  0.886432D+00  0.396080D+01 -0.268708D+00
      5   0.691822D+01  0.696396D+02  0.876201D+01 -0.193532D+02 -0.406884D+01
      6   0.459439D+01  0.592702D+01 -0.337390D+02  0.167967D+02 -0.159672D+02
               176           177           178           179           180 
      1   0.623246D+01 -0.350774D+02  0.106065D+02 -0.259624D+02  0.274621D+02
      2   0.843042D+01 -0.412011D+02  0.108390D+02 -0.313661D+02  0.122092D+02
      3  -0.146629D+02  0.762784D+02 -0.214455D+02  0.573285D+02 -0.396713D+02
      4   0.377824D+01 -0.287882D+01  0.495045D+00 -0.155987D+01  0.493312D+01
      5  -0.176998D+02  0.602025D+01 -0.608103D+01  0.533875D+01 -0.263758D+02
      6  -0.506697D-02 -0.244124D+02  0.746027D+01 -0.222310D+02  0.651202D+02
               181           182           183           184           185 
      1   0.191539D+02  0.236431D+01  0.178705D+01 -0.169795D+00  0.670784D+00
      2  -0.273882D+02 -0.349473D+00  0.214030D+02  0.158320D+01 -0.276737D+01
      3   0.823431D+01 -0.201484D+01 -0.231900D+02 -0.141341D+01  0.209658D+01
      4   0.125442D+02  0.524643D+01 -0.582247D+01  0.623950D+01  0.174693D+01
      5  -0.770119D+02 -0.102688D+02  0.365901D+02  0.252231D+01 -0.693585D+01
      6  -0.970822D+01 -0.100395D+02  0.492725D+01 -0.754062D+01  0.801319D+00
               186           187           188           189           190 
      1   0.391738D+01  0.350166D+01  0.407112D+01 -0.344552D+01 -0.525707D+01
      2   0.216483D+01  0.772686D+01  0.412496D+01 -0.907012D+01 -0.105578D+02
      3  -0.608221D+01 -0.112285D+02 -0.819609D+01  0.125156D+02  0.158148D+02
      4  -0.195185D+01 -0.153818D+00 -0.451211D+00  0.109568D+01 -0.182458D+01
      5   0.130480D-02  0.113899D+02  0.630620D+00 -0.142615D+02  0.423930D+01
      6   0.872820D+01  0.153562D+01  0.648765D+01 -0.831158D+01 -0.103936D+02
               191           192           193           194           195 
      1   0.606052D+01 -0.176322D+02  0.293292D+01 -0.191385D+02  0.311885D+02
      2   0.444115D+01 -0.213984D+02  0.807617D+00 -0.989183D+01  0.244390D+02
      3  -0.105017D+02  0.390306D+02 -0.374054D+01  0.290304D+02 -0.556275D+02
      4   0.344206D+01 -0.569922D+01  0.311856D+01 -0.179109D+01  0.145625D+01
      5  -0.981370D+01  0.246742D+02 -0.642143D+01  0.704246D+01 -0.491371D+01
      6   0.147733D+02 -0.190850D+02  0.755834D+01 -0.332198D+02  0.499659D+02
               196           197           198           199           200 
      1  -0.704760D+01  0.236092D+02 -0.660248D+02 -0.787479D+01 -0.733289D+01
      2  -0.673131D+01  0.203732D+02 -0.681535D+02  0.176411D+02 -0.259971D+01
      3   0.137789D+02 -0.439824D+02  0.134178D+03 -0.976630D+01  0.993260D+01
      4  -0.269020D+01  0.100091D+01 -0.338529D+01 -0.936643D+01  0.886432D+00
      5   0.140981D+02 -0.251765D+01  0.159740D+02 -0.696396D+02 -0.876201D+01
      6  -0.651364D+01  0.274631D+02 -0.681265D+02 -0.592702D+01  0.337390D+02
               201           202           203           204           205 
      1  -0.259876D+02 -0.323529D+01  0.623246D+01  0.350774D+02 -0.106065D+02
      2  -0.196241D+02 -0.357222D+00  0.843042D+01  0.412011D+02 -0.108390D+02
      3   0.456117D+02  0.359251D+01 -0.146629D+02 -0.762784D+02  0.214455D+02
      4  -0.396080D+01 -0.268707D+00  0.377824D+01  0.287882D+01 -0.495045D+00
      5  -0.193532D+02  0.406884D+01  0.176998D+02  0.602025D+01 -0.608103D+01
      6   0.167967D+02  0.159672D+02  0.506674D-02 -0.244124D+02  0.746027D+01
               206           207           208           209           210 
      1   0.259624D+02  0.274621D+02 -0.525707D+01  0.606052D+01  0.176322D+02
      2   0.313661D+02  0.122092D+02 -0.105578D+02  0.444115D+01  0.213984D+02
      3  -0.573285D+02 -0.396713D+02  0.158148D+02 -0.105017D+02 -0.390306D+02
      4   0.155987D+01  0.493312D+01 -0.182458D+01  0.344206D+01  0.569922D+01
      5   0.533875D+01  0.263758D+02 -0.423930D+01  0.981370D+01  0.246742D+02
      6  -0.222310D+02 -0.651202D+02  0.103936D+02 -0.147733D+02 -0.190850D+02
               211           212           213           214           215 
      1   0.293292D+01 -0.191385D+02 -0.311885D+02  0.704760D+01 -0.236092D+02
      2   0.807617D+00 -0.989183D+01 -0.244390D+02  0.673131D+01 -0.203732D+02
      3  -0.374054D+01  0.290304D+02  0.556275D+02 -0.137789D+02  0.439824D+02
      4   0.311856D+01 -0.179109D+01 -0.145625D+01  0.269020D+01 -0.100091D+01
      5   0.642143D+01 -0.704247D+01 -0.491371D+01  0.140981D+02 -0.251765D+01
      6  -0.755834D+01  0.332198D+02  0.499659D+02 -0.651364D+01  0.274631D+02
               216           217           218           219           220 
      1  -0.660248D+02  0.191539D+02  0.236431D+01 -0.178705D+01 -0.169795D+00
      2  -0.681535D+02 -0.273882D+02 -0.349473D+00 -0.214030D+02  0.158320D+01
      3   0.134178D+03  0.823431D+01 -0.201484D+01  0.231900D+02 -0.141341D+01
      4  -0.338529D+01  0.125442D+02  0.524643D+01  0.582247D+01  0.623949D+01
      5  -0.159740D+02  0.770119D+02  0.102688D+02  0.365901D+02 -0.252231D+01
      6   0.681265D+02  0.970822D+01  0.100395D+02  0.492725D+01  0.754062D+01
               221           222           223           224           225 
      1   0.670784D+00 -0.391738D+01 -0.350166D+01 -0.407113D+01 -0.344552D+01
      2  -0.276737D+01 -0.216483D+01 -0.772686D+01 -0.412496D+01 -0.907012D+01
      3   0.209658D+01  0.608221D+01  0.112285D+02  0.819609D+01  0.125156D+02
      4   0.174693D+01  0.195185D+01  0.153817D+00  0.451212D+00  0.109568D+01
      5   0.693585D+01  0.130478D-02  0.113899D+02  0.630620D+00  0.142615D+02
      6  -0.801319D+00  0.872820D+01  0.153562D+01  0.648765D+01  0.831158D+01
               226           227           228           229           230 
      1  -0.752606D+01  0.112175D+01  0.146209D+02  0.492355D+01  0.543422D+01
      2  -0.667121D+01 -0.209561D+01  0.250126D+01 -0.104220D+02 -0.248724D+02
      3   0.141973D+02  0.973853D+00 -0.171221D+02  0.549843D+01  0.194382D+02
      4   0.199955D+02 -0.916776D+01 -0.374304D+01 -0.493491D+01 -0.131745D+02
      5   0.451652D+02 -0.924470D+01 -0.108489D+01 -0.109240D+02 -0.188665D+02
      6  -0.165735D+02 -0.363202D+02  0.629913D+01 -0.782358D+01 -0.114070D+02
               231           232           233           234           235 
      1  -0.115572D+02  0.255006D+01 -0.143348D+02 -0.374851D+00  0.209633D+02
      2  -0.375822D+02  0.393759D+01 -0.160392D+02 -0.911640D+01 -0.516115D+01
      3   0.491394D+02 -0.648765D+01  0.303741D+02  0.949125D+01 -0.158022D+02
      4   0.103828D+01  0.286934D+00 -0.147623D+01 -0.682226D+01 -0.251242D+02
      5  -0.121666D+01  0.290444D+01 -0.563217D+00 -0.123480D+02 -0.449824D+02
      6   0.783837D+01 -0.275124D+01 -0.221205D+02  0.468865D+02  0.180933D+02
               236           237           238           239           240 
      1  -0.346749D+01  0.352773D+01 -0.136440D+01  0.162922D+01  0.195357D+00
      2  -0.211348D+01  0.111127D+02 -0.188186D+01  0.450277D+01  0.617998D+01
      3   0.558097D+01 -0.146404D+02  0.324626D+01 -0.613200D+01 -0.637534D+01
      4   0.108630D+02  0.648904D+01  0.718515D+01 -0.423720D+01 -0.272705D+01
      5   0.128705D+02  0.143338D+02  0.540680D+01 -0.632018D+01 -0.331550D+01
      6  -0.105645D+02 -0.138596D+02 -0.709680D+01  0.814638D+01  0.198086D+01
               241           242           243           244           245 
      1   0.355660D+01  0.195186D+01  0.152085D+01  0.119595D+01 -0.247477D+01
      2   0.331160D+01 -0.112326D+01 -0.123822D+01  0.541239D+01  0.922174D+01
      3  -0.686820D+01 -0.828598D+00 -0.282622D+00 -0.660834D+01 -0.674697D+01
      4  -0.139786D+00 -0.260957D+00 -0.354527D+01  0.546734D+01  0.117113D+02
      5   0.576604D+01 -0.167907D+01 -0.691822D+01  0.374024D+01  0.117185D+02
      6  -0.313095D+01  0.148740D+01 -0.459439D+01  0.128062D+02  0.191489D+02
               246           247           248           249           250 
      1  -0.552121D+01 -0.333372D+01 -0.154969D+02 -0.995641D+01 -0.224958D+01
      2  -0.404079D+01  0.841014D+01  0.362580D+02  0.510275D+01 -0.209214D+01
      3   0.956199D+01 -0.507642D+01 -0.207612D+02  0.485366D+01  0.434172D+01
      4   0.449716D+01  0.904045D+01  0.120084D+02  0.319400D+01  0.820974D+00
      5   0.570904D+01  0.878806D+01  0.121125D+02  0.384073D+01  0.202467D+01
      6   0.764918D+01  0.111899D+02  0.532587D+02  0.209295D+02  0.303201D+01
               251           252           253           254           255 
      1  -0.381038D+01 -0.562758D+01 -0.219054D+02  0.243286D+02 -0.577334D+02
      2  -0.254196D+00  0.338005D+01  0.201863D+02 -0.357588D+02  0.542033D+02
      3   0.406457D+01  0.224753D+01  0.171917D+01  0.114302D+02  0.353015D+01
      4   0.128400D+01  0.385317D+01 -0.130076D+02  0.718234D+01 -0.544147D+01
      5   0.180071D+01  0.586799D+01 -0.392170D+02  0.184318D+02 -0.180692D+02
      6   0.180023D+02  0.653881D+01 -0.155335D+02  0.583732D+02 -0.645219D+02
               256           257           258           259           260 
      1   0.766196D+01 -0.618445D+01  0.305853D+02 -0.123506D+02  0.261156D+02
      2  -0.634768D+01  0.162812D+02 -0.178065D+02  0.122299D+02 -0.236352D+02
      3  -0.131428D+01 -0.100967D+02 -0.127788D+02  0.120763D+00 -0.248047D+01
      4   0.224055D+01 -0.225217D+01  0.284772D+01  0.186471D+01  0.101587D+02
      5   0.154641D+02  0.324768D+02  0.813008D+01 -0.163301D+02  0.972478D+00
      6   0.104016D+02 -0.256730D+03  0.264007D+02 -0.233140D+02  0.123785D+03
               261           262           263           264           265 
      1  -0.206675D+02  0.437552D+02 -0.175005D+02  0.310030D+02 -0.355679D+01
      2   0.648700D+02 -0.306549D+02  0.237511D+02 -0.449851D+02  0.343813D+01
      3  -0.442024D+02 -0.131002D+02 -0.625067D+01  0.139822D+02  0.118659D+00
      4  -0.769988D+01  0.108602D+02 -0.332947D+01  0.997522D+01  0.646360D+01
      5  -0.756024D+01  0.349512D+02 -0.115373D+02  0.297116D+02 -0.410905D+01
      6  -0.111933D+03  0.191714D+02 -0.147684D+02  0.531781D+02  0.272564D+01
               266           267           268           269           270 
      1   0.360595D+01 -0.181964D+01 -0.120292D+01 -0.118146D+01  0.328450D+01
      2  -0.448580D+01  0.181555D+01 -0.536252D+01  0.324995D+01 -0.143788D+02
      3   0.879852D+00  0.408595D-02  0.656545D+01 -0.206849D+01  0.110943D+02
      4  -0.824653D+00  0.247083D+01 -0.807452D+00  0.165292D+00  0.304672D+01
      5   0.252258D+01 -0.295152D+01  0.944844D+01  0.177456D+01  0.748367D+01
      6   0.601984D+01  0.153091D+02  0.505508D+01 -0.402823D+02  0.216053D+02
               271           272           273           274           275 
      1   0.150654D+02 -0.356384D+01  0.344601D+01  0.725364D+01 -0.847471D+02
      2   0.501784D+01  0.487852D+01 -0.366699D+01 -0.939476D+01  0.822490D+02
      3  -0.200833D+02 -0.131468D+01  0.220986D+00  0.214112D+01  0.249811D+01
      4   0.464065D+01  0.174711D+02  0.274362D+02 -0.938949D+01 -0.351959D+02
      5  -0.142947D+01  0.181440D+02 -0.173859D+01  0.140304D+02  0.154947D+02
      6   0.203880D+02 -0.519887D+02  0.176273D+02  0.392646D+02 -0.467524D+03
               276           277           278           279           280 
      1   0.932322D+02  0.478281D+00 -0.109836D+02  0.235662D+02 -0.102888D+01
      2  -0.956937D+02  0.264660D+01 -0.150653D+02  0.306496D+02  0.249457D+01
      3   0.246153D+01 -0.312488D+01  0.260489D+02 -0.542158D+02 -0.146568D+01
      4   0.158605D+02  0.328534D+02  0.868095D+01  0.386181D+01  0.150791D+01
      5  -0.197164D+02 -0.208210D+02  0.268928D+02 -0.279012D+01 -0.384360D+00
      6   0.362448D+03  0.216077D+01 -0.151831D+03  0.240973D+02  0.593736D+01
               281           282           283           284           285 
      1   0.701566D+00 -0.106528D+02 -0.499788D+00 -0.202948D+02 -0.105421D+02
      2   0.705323D+01  0.260789D+01  0.165224D+01  0.572498D+02  0.301274D+02
      3  -0.775480D+01  0.804496D+01 -0.115245D+01 -0.369550D+02 -0.195853D+02
      4   0.752207D+01  0.576320D+01  0.690234D+01  0.381668D+01 -0.206165D+01
      5   0.114310D+02  0.174536D+01  0.328081D+01  0.114492D+02  0.317845D+00
      6  -0.406084D+02 -0.856480D+01 -0.116168D+01 -0.227059D+02  0.253389D+02
               286           287           288           289           290 
      1  -0.544843D+00 -0.445351D+01 -0.143795D+02  0.139323D+02 -0.185376D+01
      2   0.900565D+00  0.196692D+02  0.153409D+02  0.496629D+01  0.156165D+01
      3  -0.355722D+00 -0.152157D+02 -0.961363D+00 -0.188986D+02  0.292119D+00
      4   0.241786D+01  0.408223D+01  0.892459D+00  0.130215D+01  0.673944D+01
      5   0.236087D+01 -0.203827D+01  0.150386D+01  0.112631D+01 -0.809073D+01
      6  -0.150629D+01  0.618409D+02  0.734770D+01  0.979112D+01  0.181904D+02
               291           292           293           294           295 
      1   0.133630D+02 -0.995345D+00  0.381675D+02 -0.175280D+02  0.419116D+01
      2  -0.944297D+01  0.656727D+01 -0.871981D+02  0.817042D+02 -0.818973D+01
      3  -0.392002D+01 -0.557193D+01  0.490306D+02 -0.641762D+02  0.399858D+01
      4   0.783422D+01 -0.170152D+02  0.230290D+02 -0.293686D+01 -0.130713D+02
      5   0.484764D+01 -0.228130D+01 -0.107629D+02  0.169926D+01  0.225385D+02
      6   0.185028D+02 -0.107664D+02  0.217729D+03 -0.740102D+02  0.101855D+02
               296           297           298           299           300 
      1  -0.311589D+02  0.993775D+01 -0.278190D+01 -0.754656D+01 -0.392461D+01
      2   0.629060D+02 -0.532087D+02  0.392076D+02  0.962451D+01 -0.502241D+00
      3  -0.317471D+02  0.432710D+02 -0.364257D+02 -0.207795D+01  0.442685D+01
      4  -0.163504D+02  0.209731D+01 -0.703731D+01  0.896967D+02 -0.213720D+02
      5  -0.224323D+02 -0.320314D+01  0.331559D+00 -0.310474D+02  0.727603D+01
      6   0.283377D+02  0.804756D+02 -0.356085D+02 -0.104329D+02 -0.133123D+02
               301           302           303           304           305 
      1   0.124470D+01 -0.354297D+02  0.470988D+02 -0.878847D+01 -0.961263D+00
      2  -0.115049D+01  0.638675D+02 -0.422080D+02 -0.424725D+00  0.723302D+02
      3  -0.942094D-01 -0.284378D+02 -0.489077D+01  0.921320D+01 -0.713689D+02
      4   0.377481D+02 -0.100982D+02  0.497693D+01  0.288821D+02  0.133950D+02
      5  -0.110583D+02  0.494836D+01 -0.610570D+01 -0.337655D+02  0.580839D+01
      6   0.115027D+02 -0.179732D+03  0.151189D+03 -0.130838D+02  0.481054D+02
               306           307           308           309           310 
      1  -0.293523D+02  0.722208D+00  0.276998D+01  0.661918D+00  0.200997D+01
      2   0.340256D+02 -0.339378D+01 -0.522796D+01  0.140127D+01 -0.695159D+01
      3  -0.467335D+01  0.267157D+01  0.245798D+01 -0.206319D+01  0.494162D+01
      4  -0.717633D+01  0.398392D+00 -0.962582D+01  0.239536D+01  0.881681D+01
      5   0.586233D+01 -0.513149D-01  0.896530D+00 -0.724603D-01 -0.122607D+01
      6  -0.146075D+03  0.319749D+01  0.148985D+02 -0.249093D+00  0.108997D+01
               311           312           313           314           315 
      1  -0.596069D+02  0.212881D+01  0.994164D-01 -0.935683D+01 -0.523733D+01
      2   0.158392D+03 -0.727342D+01 -0.781903D+00  0.374930D+02  0.762598D+01
      3  -0.987848D+02  0.514461D+01  0.682487D+00 -0.281362D+02 -0.238865D+01
      4  -0.990304D+01 -0.335913D+00  0.163436D+01 -0.221796D+00 -0.997698D+00
      5   0.250338D+01 -0.552242D-01  0.155904D+01 -0.142850D+01  0.407616D+00
      6  -0.469858D+02  0.604885D+00 -0.106669D+01  0.130271D+02 -0.686806D+01
               316           317           318           319           320 
      1  -0.349226D+01 -0.537346D+01  0.107221D+02 -0.823253D+00  0.329696D+02
      2  -0.696484D+01 -0.469292D+01 -0.479330D+01  0.902895D+01 -0.150363D+03
      3   0.104571D+02  0.100664D+02 -0.592883D+01 -0.820570D+01  0.117394D+03
      4  -0.102736D+02  0.409644D+02 -0.445923D+02  0.684886D+01 -0.822071D+01
      5   0.113173D+02 -0.415726D+02  0.549977D+02 -0.134153D+02 -0.114733D+02
      6  -0.577314D+02  0.224731D+02  0.109284D+01  0.541942D+01  0.387885D+02
               321           322           323           324           325 
      1   0.301646D+02  0.723345D+01  0.388580D+02  0.661130D+01  0.102957D+01
      2   0.620114D+02  0.391290D+01 -0.158059D+03  0.239326D+02  0.775308D+00
      3  -0.921761D+02 -0.111464D+02  0.119201D+03 -0.305439D+02 -0.180488D+01
      4   0.225832D+01 -0.431600D+02 -0.327144D+01  0.744033D+01  0.402493D+00
      5  -0.402048D+01  0.361985D+02 -0.170120D+02 -0.705680D+01 -0.212325D+00
      6   0.207838D+03  0.677397D+01  0.194177D+03  0.502877D+02  0.581002D+01
               326           327           328           329           330 
      1   0.435554D+01 -0.658410D+01  0.285510D+01 -0.321646D+02  0.332173D+02
      2   0.243972D+01  0.433729D+00 -0.161510D+01  0.202888D+02 -0.172853D+02
      3  -0.679526D+01  0.615037D+01 -0.123999D+01  0.118758D+02 -0.159319D+02
      4  -0.290743D+01  0.569395D+01  0.500963D+01 -0.536691D+01  0.420312D+01
      5   0.456905D+01 -0.591303D+01 -0.306627D+01  0.833902D+01 -0.509966D+01
      6   0.291861D+01 -0.105667D+02  0.597967D+01 -0.842632D+02  0.615680D+02
               331           332           333           334           335 
      1  -0.459386D+01  0.427008D+02 -0.604244D+02  0.569359D+01  0.527854D+01
      2  -0.919137D+00 -0.259059D+01 -0.111645D+02 -0.261930D+02 -0.220033D+02
      3   0.551300D+01 -0.401102D+02  0.715889D+02  0.204994D+02  0.167247D+02
      4  -0.478596D+01  0.599606D+01 -0.804952D+01 -0.177253D+01  0.199158D+02
      5   0.780319D+01 -0.921061D+01  0.125741D+02  0.678516D+01 -0.451724D+02
      6  -0.103054D+02  0.909745D+02 -0.115301D+03 -0.390043D+02  0.828140D+02
               336           337           338           339           340 
      1   0.113916D+02  0.471690D+01 -0.395297D+02 -0.151758D+02 -0.214412D+00
      2   0.760347D+01 -0.146350D+02  0.171794D+03 -0.117792D+03  0.556356D+01
      3  -0.189951D+02  0.991807D+01 -0.132264D+03  0.132968D+03 -0.534915D+01
      4  -0.358547D+02 -0.177311D+02  0.863876D+00 -0.767205D+01 -0.962102D+00
      5   0.642103D+02  0.324124D+02  0.427133D+02  0.827603D+01  0.129628D+02
      6   0.130982D+02 -0.487515D+01 -0.325351D+03 -0.179800D+03 -0.812476D+01
               341           342           343           344           345 
      1   0.753275D+02  0.380337D+01  0.104269D+01 -0.643688D-01 -0.372272D+01
      2  -0.894113D+02  0.183173D+01 -0.624201D+00  0.588579D+00 -0.247436D+01
      3   0.140838D+02 -0.563509D+01 -0.418491D+00 -0.524210D+00  0.619709D+01
      4  -0.584544D+01  0.582040D+00  0.686825D+00 -0.277170D+01  0.540507D+01
      5  -0.190788D+02 -0.177676D+01 -0.148114D+01  0.117552D+02 -0.668222D+01
      6   0.197350D+03  0.277575D+02  0.896982D+01 -0.169105D+02 -0.161640D+00
               346           347           348           349           350 
      1  -0.295569D+00 -0.322320D+01 -0.469138D+01 -0.655332D+00 -0.884902D+00
      2  -0.156710D+01 -0.722229D+01 -0.193846D+02 -0.307378D+01 -0.635669D+01
      3   0.186267D+01  0.104455D+02  0.240760D+02  0.372911D+01  0.724159D+01
      4   0.174518D+01  0.599342D+00  0.131459D+01 -0.430878D-01  0.416971D+00
      5   0.123270D+01  0.321223D+00  0.196282D+01  0.611740D+01 -0.201793D+01
      6   0.105677D+01  0.333142D+01  0.324303D+01 -0.137356D+01  0.205163D+02
               351 
      1  -0.181729D+02
      2  -0.435385D+02
      3   0.617115D+02
      4   0.193702D+00
      5   0.578697D+01
      6  -0.832839D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z         -0.219508D+01     -0.557934D+01     -0.186107D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx        -0.865866D+01     -0.128308D+01     -0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.309280D+03      0.458305D+02      0.509933D+02
   aniso      0.238380D+03      0.353243D+02      0.393036D+02
   xx         0.151464D+03      0.224447D+02      0.249731D+02
   yx        -0.123055D+02     -0.182348D+01     -0.202890D+01
   yy         0.377651D+03      0.559621D+02      0.622663D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.398724D+03      0.590847D+02      0.657406D+02

 ----------------------------------------------------------------------

 Dipole orientation:
    28          0.00000000         -0.00000000         -1.23304630
     7         -0.15664318         -2.89404942         -3.36279032
     7          0.06639553         -2.37889685          1.39216124
     7         -0.06639553          2.37889685          1.39216124
     7          0.15664318          2.89404942         -3.36279032
     6         -0.32957768         -3.56482471         -5.79546310
     1         -0.36016857         -2.17256710         -7.28293645
     6         -0.46614252         -6.21048475         -6.02064287
     1         -0.61539309         -7.25758578         -7.76094268
     6         -0.37378027         -7.19158898         -3.57424500
     1         -0.43324239         -9.15356312         -3.02723354
     6         -0.18340926         -5.10590771         -1.94816024
     6         -0.00000000         -4.72920025          0.68332686
     1          0.10697740         -6.28452989          2.01950874
     6          0.59831375         -1.32401204          3.87124381
     1          2.65407877         -1.04603900          3.98167751
     6         -0.23525201         -2.81712812          6.18258673
     1          0.63905435         -4.68614662          6.20208870
     1         -2.28281939         -3.10054924          6.11140641
     6          0.50494049         -1.35689895          8.57616675
     1          2.56859890         -1.31301384          8.71803038
     1         -0.17628877         -2.35816466         10.24659582
     6         -0.50494049          1.35689895          8.57616675
     1          0.17628877          2.35816466         10.24659582
     1         -2.56859890          1.31301384          8.71803038
     6          0.23525201          2.81712812          6.18258673
     1          2.28281939          3.10054924          6.11140641
     1         -0.63905435          4.68614662          6.20208870
     6         -0.59831375          1.32401204          3.87124381
     1         -2.65407877          1.04603900          3.98167751
     6         -0.00000000          4.72920025          0.68332686
     1         -0.10697740          6.28452989          2.01950874
     6          0.18340926          5.10590771         -1.94816024
     6          0.37378027          7.19158898         -3.57424500
     1          0.43324239          9.15356312         -3.02723354
     6          0.46614252          6.21048475         -6.02064287
     1          0.61539309          7.25758578         -7.76094268
     6          0.32957768          3.56482471         -5.79546310
     1          0.36016857          2.17256710         -7.28293645

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.219508D+01      0.557934D+01      0.186107D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx         0.865866D+01      0.128308D+01      0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.309280D+03      0.458305D+02      0.509933D+02
   aniso      0.238380D+03      0.353243D+02      0.393036D+02
   xx         0.151464D+03      0.224447D+02      0.249731D+02
   yx         0.123055D+02      0.182348D+01      0.202890D+01
   yy         0.377651D+03      0.559621D+02      0.622663D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.398724D+03      0.590847D+02      0.657406D+02

 ----------------------------------------------------------------------
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 000402,-0.00000931,0.00000593,-0.00001478,0.00000029,-0.00000191,-0.00
 000084,0.00000989,0.00001003,0.00001247,0.00000049,-0.00000175,0.00000
 268,-0.00001215,0.00000221,-0.00000445,0.00000490,0.00000232,0.0000074
 2\\\@


 HEAVEN'S NET CASTS WIDE.
 THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH.

                                          -- LAO-TSU
 Job cpu time:       3 days 11 hours 10 minutes  6.0 seconds.
 Elapsed time:       0 days 10 hours 23 minutes 51.7 seconds.
 File lengths (MBytes):  RWF=   1287 Int=      0 D2E=      0 Chk=     41 Scr=      2
 Normal termination of Gaussian 16 at Mon Sep  6 21:56:10 2021.
